2-chloro-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide;3-morpholin-4-ylpropan-1-amine;2-(3-morpholin-4-ylpropylamino)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide

C54H55ClF6N16O4 — CID 161311728

IUPAC2-chloro-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide;3-morpholin-4-ylpropan-1-amine;2-(3-morpholin-4-ylpropylamino)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide
SMILESNCCCN1CCOCC1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1)c1ccnc(Cl)c1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1)c1ccnc(NCCCN2CCOCC2)c1
InChIInChI=1S/C27H27F3N8O2.C20H12ClF3N6O.C7H16N2O/c28-27(29,30)23-16-22(20-3-1-7-31-17-20)36-38(23)25-5-4-21(18-34-25)35-26(39)19-6-9-33-24(15-19)32-8-2-10-37-11-13-40-14-12-37;21-17-8-12(5-7-26-17)19(31)28-14-3-4-18(27-11-14)30-16(20(22,23)24)9-15(29-30)13-2-1-6-25-10-13;8-2-1-3-9-4-6-10-7-5-9/h1,3-7,9,15-18H,2,8,10-14H2,(H,32,33)(H,35,39);1-11H,(H,28,31);1-8H2
InChIKeyVIZBYQZJYRJHFV-UHFFFAOYSA-N
MW1141.58 g/mol
LogP8.45
Rot. Bonds16

About 2-chloro-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide;3-morpholin-4-ylpropan-1-amine;2-(3-morpholin-4-ylpropylamino)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide

2-chloro-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide;3-morpholin-4-ylpropan-1-amine;2-(3-morpholin-4-ylpropylamino)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 161311728) has the molecular formula C54H55ClF6N16O4 and a molecular weight of 1141.58 g/mol. Its IUPAC name is 2-chloro-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide;3-morpholin-4-ylpropan-1-amine;2-(3-morpholin-4-ylpropylamino)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide;3-morpholin-4-ylpropan-1-amine;2-(3-morpholin-4-ylpropylamino)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide
PubChem CID161311728
Molecular FormulaC54H55ClF6N16O4
Molecular Weight1141.58 g/mol
Exact Mass1140.42
IUPAC Name2-chloro-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide;3-morpholin-4-ylpropan-1-amine;2-(3-morpholin-4-ylpropylamino)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide
SMILESNCCCN1CCOCC1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1)c1ccnc(Cl)c1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1)c1ccnc(NCCCN2CCOCC2)c1
InChIInChI=1S/C27H27F3N8O2.C20H12ClF3N6O.C7H16N2O/c28-27(29,30)23-16-22(20-3-1-7-31-17-20)36-38(23)25-5-4-21(18-34-25)35-26(39)19-6-9-33-24(15-19)32-8-2-10-37-11-13-40-14-12-37;21-17-8-12(5-7-26-17)19(31)28-14-3-4-18(27-11-14)30-16(20(22,23)24)9-15(29-30)13-2-1-6-25-10-13;8-2-1-3-9-4-6-10-7-5-9/h1,3-7,9,15-18H,2,8,10-14H2,(H,32,33)(H,35,39);1-11H,(H,28,31);1-8H2
InChIKeyVIZBYQZJYRJHFV-UHFFFAOYSA-N
XLogP8.45
TPSA234.17 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.58
LogP ≤ 58.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide;3-morpholin-4-ylpropan-1-amine;2-(3-morpholin-4-ylpropylamino)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide;3-morpholin-4-ylpropan-1-amine;2-(3-morpholin-4-ylpropylamino)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide (CID 161311728) is 2-chloro-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide;3-morpholin-4-ylpropan-1-amine;2-(3-morpholin-4-ylpropylamino)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide;3-morpholin-4-ylpropan-1-amine;2-(3-morpholin-4-ylpropylamino)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide;3-morpholin-4-ylpropan-1-amine;2-(3-morpholin-4-ylpropylamino)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide is NCCCN1CCOCC1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1)c1ccnc(Cl)c1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1)c1ccnc(NCCCN2CCOCC2)c1.
What is the InChIKey of 2-chloro-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide;3-morpholin-4-ylpropan-1-amine;2-(3-morpholin-4-ylpropylamino)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is VIZBYQZJYRJHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O2.C20H12ClF3N6O.C7H16N2O/c28-27(29,30)23-16-22(20-3-1-7-31-17-20)36-38(23)25-5-4-21(18-34-25)35-26(39)19-6-9-33-24(15-19)32-8-2-10-37-11-13-40-14-12-37;21-17-8-12(5-7-26-17)19(31)28-14-3-4-18(27-11-14)30-16(20(22,23)24)9-15(29-30)13-2-1-6-25-10-13;8-2-1-3-9-4-6-10-7-5-9/h1,3-7,9,15-18H,2,8,10-14H2,(H,32,33)(H,35,39);1-11H,(H,28,31);1-8H2.
What are the key properties of 2-chloro-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide;3-morpholin-4-ylpropan-1-amine;2-(3-morpholin-4-ylpropylamino)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide?
2-chloro-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide;3-morpholin-4-ylpropan-1-amine;2-(3-morpholin-4-ylpropylamino)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 1141.58 g/mol, XLogP of 8.45, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide;3-morpholin-4-ylpropan-1-amine;2-(3-morpholin-4-ylpropylamino)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 161311728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).