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

C38H35ClN10O4 — CID 131991766

IUPAC4-chloro-N-[3-[[3-[4-[5-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-3-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyridine-2-carboxamide
SMILESO=C(NCCCNC(=O)c1cc(-c2ccccc2)n[nH]1)c1cncc(-c2ccc(-c3cc(C(=O)NCCCNC(=O)c4cc(Cl)ccn4)[nH]n3)cc2)c1
InChIInChI=1S/C38H35ClN10O4/c39-29-12-17-41-32(19-29)36(51)43-14-5-16-45-38(53)34-21-31(47-49-34)26-10-8-24(9-11-26)27-18-28(23-40-22-27)35(50)42-13-4-15-44-37(52)33-20-30(46-48-33)25-6-2-1-3-7-25/h1-3,6-12,17-23H,4-5,13-16H2,(H,42,50)(H,43,51)(H,44,52)(H,45,53)(H,46,48)(H,47,49)
InChIKeyLAYKNMWWQFTYHH-UHFFFAOYSA-N
MW731.22 g/mol
LogP4.68
Rot. Bonds15

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

4-chloro-N-[3-[[3-[4-[5-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-3-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyridine-2-carboxamide (PubChem CID 131991766) has the molecular formula C38H35ClN10O4 and a molecular weight of 731.22 g/mol. Its IUPAC name is 4-chloro-N-[3-[[3-[4-[5-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-3-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[3-[[3-[4-[5-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-3-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyridine-2-carboxamide
PubChem CID131991766
Molecular FormulaC38H35ClN10O4
Molecular Weight731.22 g/mol
Exact Mass730.25
IUPAC Name4-chloro-N-[3-[[3-[4-[5-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-3-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyridine-2-carboxamide
SMILESO=C(NCCCNC(=O)c1cc(-c2ccccc2)n[nH]1)c1cncc(-c2ccc(-c3cc(C(=O)NCCCNC(=O)c4cc(Cl)ccn4)[nH]n3)cc2)c1
InChIInChI=1S/C38H35ClN10O4/c39-29-12-17-41-32(19-29)36(51)43-14-5-16-45-38(53)34-21-31(47-49-34)26-10-8-24(9-11-26)27-18-28(23-40-22-27)35(50)42-13-4-15-44-37(52)33-20-30(46-48-33)25-6-2-1-3-7-25/h1-3,6-12,17-23H,4-5,13-16H2,(H,42,50)(H,43,51)(H,44,52)(H,45,53)(H,46,48)(H,47,49)
InChIKeyLAYKNMWWQFTYHH-UHFFFAOYSA-N
XLogP4.68
TPSA199.54 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.22
LogP ≤ 54.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[3-[[3-[4-[5-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-3-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[[3-[4-[5-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-3-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyridine-2-carboxamide?
The IUPAC name of 4-chloro-N-[3-[[3-[4-[5-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-3-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyridine-2-carboxamide (CID 131991766) is 4-chloro-N-[3-[[3-[4-[5-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-3-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[3-[[3-[4-[5-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-3-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyridine-2-carboxamide?
The canonical SMILES for 4-chloro-N-[3-[[3-[4-[5-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-3-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyridine-2-carboxamide is O=C(NCCCNC(=O)c1cc(-c2ccccc2)n[nH]1)c1cncc(-c2ccc(-c3cc(C(=O)NCCCNC(=O)c4cc(Cl)ccn4)[nH]n3)cc2)c1.
What is the InChIKey of 4-chloro-N-[3-[[3-[4-[5-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-3-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyridine-2-carboxamide?
The InChIKey is LAYKNMWWQFTYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClN10O4/c39-29-12-17-41-32(19-29)36(51)43-14-5-16-45-38(53)34-21-31(47-49-34)26-10-8-24(9-11-26)27-18-28(23-40-22-27)35(50)42-13-4-15-44-37(52)33-20-30(46-48-33)25-6-2-1-3-7-25/h1-3,6-12,17-23H,4-5,13-16H2,(H,42,50)(H,43,51)(H,44,52)(H,45,53)(H,46,48)(H,47,49).
What are the key properties of 4-chloro-N-[3-[[3-[4-[5-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-3-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyridine-2-carboxamide?
4-chloro-N-[3-[[3-[4-[5-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-3-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyridine-2-carboxamide has a molecular weight of 731.22 g/mol, XLogP of 4.68, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[[3-[4-[5-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-3-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyridine-2-carboxamide is sourced from PubChem (CID 131991766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).