N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(3-morpholin-4-ylpropylcarbamoyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-morpholin-4-ylpropan-1-amine;(4-nitrophenyl) carbonochloridate;bis((4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate)

C96H118ClF4N25O21S2 — CID 159658485

IUPACN-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(3-morpholin-4-ylpropylcarbamoyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-morpholin-4-ylpropan-1-amine;(4-nitrophenyl) carbonochloridate;bis((4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate)
SMILESCCOC1CCC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(C(=O)NCCCN5CCOCC5)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.NCCCN1CCOCC1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.O=C(NCCCN1CCOCC1)Oc1ccc([N+](=O)[O-])cc1.O=C(NCCCN1CCOCC1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H37F2N9O4S.C23H23F2N7O2S.2C14H19N3O5.C7H4ClNO4.C7H16N2O/c1-2-46-22-6-4-21(5-7-22)41-18-24(28(39-41)27-23(32)8-9-26(33)38-27)36-29(43)25-19-47-30(37-25)20-16-35-42(17-20)31(44)34-10-3-11-40-12-14-45-15-13-40;1-2-34-15-5-3-14(4-6-15)32-11-17(21(31-32)20-16(24)7-8-19(25)30-20)28-22(33)18-12-35-23(29-18)13-9-26-27-10-13;2*18-14(15-6-1-7-16-8-10-21-11-9-16)22-13-4-2-12(3-5-13)17(19)20;8-7(10)13-6-3-1-5(2-4-6)9(11)12;8-2-1-3-9-4-6-10-7-5-9/h8-9,16-19,21-22H,2-7,10-15H2,1H3,(H,34,44)(H,36,43);7-12,14-15H,2-6H2,1H3,(H,26,27)(H,28,33);2*2-5H,1,6-11H2,(H,15,18);1-4H;1-8H2
InChIKeyMSMDTGADUHPIFM-UHFFFAOYSA-N
MW2133.73 g/mol
LogP14.25
Rot. Bonds35

About N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(3-morpholin-4-ylpropylcarbamoyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-morpholin-4-ylpropan-1-amine;(4-nitrophenyl) carbonochloridate;bis((4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate)

N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(3-morpholin-4-ylpropylcarbamoyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-morpholin-4-ylpropan-1-amine;(4-nitrophenyl) carbonochloridate;bis((4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate) (PubChem CID 159658485) has the molecular formula C96H118ClF4N25O21S2 and a molecular weight of 2133.73 g/mol. Its IUPAC name is N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(3-morpholin-4-ylpropylcarbamoyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-morpholin-4-ylpropan-1-amine;(4-nitrophenyl) carbonochloridate;bis((4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate).

Molecular Properties

Compound NameN-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(3-morpholin-4-ylpropylcarbamoyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-morpholin-4-ylpropan-1-amine;(4-nitrophenyl) carbonochloridate;bis((4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate)
PubChem CID159658485
Molecular FormulaC96H118ClF4N25O21S2
Molecular Weight2133.73 g/mol
Exact Mass2131.80
IUPAC NameN-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(3-morpholin-4-ylpropylcarbamoyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-morpholin-4-ylpropan-1-amine;(4-nitrophenyl) carbonochloridate;bis((4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate)
SMILESCCOC1CCC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(C(=O)NCCCN5CCOCC5)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.NCCCN1CCOCC1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.O=C(NCCCN1CCOCC1)Oc1ccc([N+](=O)[O-])cc1.O=C(NCCCN1CCOCC1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H37F2N9O4S.C23H23F2N7O2S.2C14H19N3O5.C7H4ClNO4.C7H16N2O/c1-2-46-22-6-4-21(5-7-22)41-18-24(28(39-41)27-23(32)8-9-26(33)38-27)36-29(43)25-19-47-30(37-25)20-16-35-42(17-20)31(44)34-10-3-11-40-12-14-45-15-13-40;1-2-34-15-5-3-14(4-6-15)32-11-17(21(31-32)20-16(24)7-8-19(25)30-20)28-22(33)18-12-35-23(29-18)13-9-26-27-10-13;2*18-14(15-6-1-7-16-8-10-21-11-9-16)22-13-4-2-12(3-5-13)17(19)20;8-7(10)13-6-3-1-5(2-4-6)9(11)12;8-2-1-3-9-4-6-10-7-5-9/h8-9,16-19,21-22H,2-7,10-15H2,1H3,(H,34,44)(H,36,43);7-12,14-15H,2-6H2,1H3,(H,26,27)(H,28,33);2*2-5H,1,6-11H2,(H,15,18);1-4H;1-8H2
InChIKeyMSMDTGADUHPIFM-UHFFFAOYSA-N
XLogP14.25
TPSA547.74 Ų
H-Bond Donors7
H-Bond Acceptors39
Rotatable Bonds35
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002133.73
LogP ≤ 514.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(3-morpholin-4-ylpropylcarbamoyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-morpholin-4-ylpropan-1-amine;(4-nitrophenyl) carbonochloridate;bis((4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(3-morpholin-4-ylpropylcarbamoyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-morpholin-4-ylpropan-1-amine;(4-nitrophenyl) carbonochloridate;bis((4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate)?
The IUPAC name of N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(3-morpholin-4-ylpropylcarbamoyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-morpholin-4-ylpropan-1-amine;(4-nitrophenyl) carbonochloridate;bis((4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate) (CID 159658485) is N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(3-morpholin-4-ylpropylcarbamoyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-morpholin-4-ylpropan-1-amine;(4-nitrophenyl) carbonochloridate;bis((4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate).
What is the SMILES notation for N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(3-morpholin-4-ylpropylcarbamoyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-morpholin-4-ylpropan-1-amine;(4-nitrophenyl) carbonochloridate;bis((4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate)?
The canonical SMILES for N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(3-morpholin-4-ylpropylcarbamoyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-morpholin-4-ylpropan-1-amine;(4-nitrophenyl) carbonochloridate;bis((4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate) is CCOC1CCC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(C(=O)NCCCN5CCOCC5)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.NCCCN1CCOCC1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.O=C(NCCCN1CCOCC1)Oc1ccc([N+](=O)[O-])cc1.O=C(NCCCN1CCOCC1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(3-morpholin-4-ylpropylcarbamoyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-morpholin-4-ylpropan-1-amine;(4-nitrophenyl) carbonochloridate;bis((4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate)?
The InChIKey is MSMDTGADUHPIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N9O4S.C23H23F2N7O2S.2C14H19N3O5.C7H4ClNO4.C7H16N2O/c1-2-46-22-6-4-21(5-7-22)41-18-24(28(39-41)27-23(32)8-9-26(33)38-27)36-29(43)25-19-47-30(37-25)20-16-35-42(17-20)31(44)34-10-3-11-40-12-14-45-15-13-40;1-2-34-15-5-3-14(4-6-15)32-11-17(21(31-32)20-16(24)7-8-19(25)30-20)28-22(33)18-12-35-23(29-18)13-9-26-27-10-13;2*18-14(15-6-1-7-16-8-10-21-11-9-16)22-13-4-2-12(3-5-13)17(19)20;8-7(10)13-6-3-1-5(2-4-6)9(11)12;8-2-1-3-9-4-6-10-7-5-9/h8-9,16-19,21-22H,2-7,10-15H2,1H3,(H,34,44)(H,36,43);7-12,14-15H,2-6H2,1H3,(H,26,27)(H,28,33);2*2-5H,1,6-11H2,(H,15,18);1-4H;1-8H2.
What are the key properties of N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(3-morpholin-4-ylpropylcarbamoyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-morpholin-4-ylpropan-1-amine;(4-nitrophenyl) carbonochloridate;bis((4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate)?
N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(3-morpholin-4-ylpropylcarbamoyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-morpholin-4-ylpropan-1-amine;(4-nitrophenyl) carbonochloridate;bis((4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate) has a molecular weight of 2133.73 g/mol, XLogP of 14.25, 35 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(3-morpholin-4-ylpropylcarbamoyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;3-morpholin-4-ylpropan-1-amine;(4-nitrophenyl) carbonochloridate;bis((4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate) is sourced from PubChem (CID 159658485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).