6-chloro-N-[3-[[3-[4-[2-chloro-6-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-4-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyrazine-2-carboxamide

C37H33Cl2N11O4 — CID 131991846

IUPAC6-chloro-N-[3-[[3-[4-[2-chloro-6-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-4-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyrazine-2-carboxamide
SMILESO=C(NCCCNC(=O)c1cc(-c2ccc(-c3cc(Cl)nc(C(=O)NCCCNC(=O)c4cc(-c5ccccc5)n[nH]4)c3)cc2)n[nH]1)c1cncc(Cl)n1
InChIInChI=1S/C37H33Cl2N11O4/c38-32-17-25(16-28(45-32)34(51)41-12-4-13-42-35(52)29-18-26(47-49-29)23-6-2-1-3-7-23)22-8-10-24(11-9-22)27-19-30(50-48-27)36(53)43-14-5-15-44-37(54)31-20-40-21-33(39)46-31/h1-3,6-11,16-21H,4-5,12-15H2,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,47,49)(H,48,50)
InChIKeyFSMCOJFOYARINZ-UHFFFAOYSA-N
MW766.65 g/mol
LogP4.73
Rot. Bonds15

About 6-chloro-N-[3-[[3-[4-[2-chloro-6-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-4-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyrazine-2-carboxamide

6-chloro-N-[3-[[3-[4-[2-chloro-6-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-4-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyrazine-2-carboxamide (PubChem CID 131991846) has the molecular formula C37H33Cl2N11O4 and a molecular weight of 766.65 g/mol. Its IUPAC name is 6-chloro-N-[3-[[3-[4-[2-chloro-6-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-4-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[3-[[3-[4-[2-chloro-6-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-4-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyrazine-2-carboxamide
PubChem CID131991846
Molecular FormulaC37H33Cl2N11O4
Molecular Weight766.65 g/mol
Exact Mass765.21
IUPAC Name6-chloro-N-[3-[[3-[4-[2-chloro-6-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-4-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyrazine-2-carboxamide
SMILESO=C(NCCCNC(=O)c1cc(-c2ccc(-c3cc(Cl)nc(C(=O)NCCCNC(=O)c4cc(-c5ccccc5)n[nH]4)c3)cc2)n[nH]1)c1cncc(Cl)n1
InChIInChI=1S/C37H33Cl2N11O4/c38-32-17-25(16-28(45-32)34(51)41-12-4-13-42-35(52)29-18-26(47-49-29)23-6-2-1-3-7-23)22-8-10-24(11-9-22)27-19-30(50-48-27)36(53)43-14-5-15-44-37(54)31-20-40-21-33(39)46-31/h1-3,6-11,16-21H,4-5,12-15H2,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,47,49)(H,48,50)
InChIKeyFSMCOJFOYARINZ-UHFFFAOYSA-N
XLogP4.73
TPSA212.43 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.65
LogP ≤ 54.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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 6-chloro-N-[3-[[3-[4-[2-chloro-6-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-4-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyrazine-2-carboxamide?
The IUPAC name of 6-chloro-N-[3-[[3-[4-[2-chloro-6-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-4-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyrazine-2-carboxamide (CID 131991846) is 6-chloro-N-[3-[[3-[4-[2-chloro-6-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-4-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyrazine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[3-[[3-[4-[2-chloro-6-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-4-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyrazine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[3-[[3-[4-[2-chloro-6-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-4-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyrazine-2-carboxamide is O=C(NCCCNC(=O)c1cc(-c2ccc(-c3cc(Cl)nc(C(=O)NCCCNC(=O)c4cc(-c5ccccc5)n[nH]4)c3)cc2)n[nH]1)c1cncc(Cl)n1.
What is the InChIKey of 6-chloro-N-[3-[[3-[4-[2-chloro-6-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-4-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyrazine-2-carboxamide?
The InChIKey is FSMCOJFOYARINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33Cl2N11O4/c38-32-17-25(16-28(45-32)34(51)41-12-4-13-42-35(52)29-18-26(47-49-29)23-6-2-1-3-7-23)22-8-10-24(11-9-22)27-19-30(50-48-27)36(53)43-14-5-15-44-37(54)31-20-40-21-33(39)46-31/h1-3,6-11,16-21H,4-5,12-15H2,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,47,49)(H,48,50).
What are the key properties of 6-chloro-N-[3-[[3-[4-[2-chloro-6-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-4-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyrazine-2-carboxamide?
6-chloro-N-[3-[[3-[4-[2-chloro-6-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-4-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyrazine-2-carboxamide has a molecular weight of 766.65 g/mol, XLogP of 4.73, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-[[3-[4-[2-chloro-6-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-4-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyrazine-2-carboxamide is sourced from PubChem (CID 131991846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).