N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide

C29H31FN6O3 — CID 23826531

IUPACN-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cc(C(=O)N2CCNCC2)ccc1N1CCCN(C(=O)c2ccc(F)cc2)CC1)c1cccnc1
InChIInChI=1S/C29H31FN6O3/c30-24-7-4-21(5-8-24)28(38)35-14-2-13-34(17-18-35)26-9-6-22(29(39)36-15-11-31-12-16-36)19-25(26)33-27(37)23-3-1-10-32-20-23/h1,3-10,19-20,31H,2,11-18H2,(H,33,37)
InChIKeyZNSBISWJDDZHKK-UHFFFAOYSA-N
MW530.60 g/mol
LogP2.87
Rot. Bonds5

About N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide

N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide (PubChem CID 23826531) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
PubChem CID23826531
Molecular FormulaC29H31FN6O3
Molecular Weight530.60 g/mol
Exact Mass530.24
IUPAC NameN-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cc(C(=O)N2CCNCC2)ccc1N1CCCN(C(=O)c2ccc(F)cc2)CC1)c1cccnc1
InChIInChI=1S/C29H31FN6O3/c30-24-7-4-21(5-8-24)28(38)35-14-2-13-34(17-18-35)26-9-6-22(29(39)36-15-11-31-12-16-36)19-25(26)33-27(37)23-3-1-10-32-20-23/h1,3-10,19-20,31H,2,11-18H2,(H,33,37)
InChIKeyZNSBISWJDDZHKK-UHFFFAOYSA-N
XLogP2.87
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23903176
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23740446
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide
CID 23963893
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
CID 23961676
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23849519
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23877457
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide
CID 23731943
N-[2-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23884204
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23882847
N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-4-fluorobenzamide
CID 23768913
4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23933856

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide (CID 23826531) is N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide is O=C(Nc1cc(C(=O)N2CCNCC2)ccc1N1CCCN(C(=O)c2ccc(F)cc2)CC1)c1cccnc1.
What is the InChIKey of N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide?
The InChIKey is ZNSBISWJDDZHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3/c30-24-7-4-21(5-8-24)28(38)35-14-2-13-34(17-18-35)26-9-6-22(29(39)36-15-11-31-12-16-36)19-25(26)33-27(37)23-3-1-10-32-20-23/h1,3-10,19-20,31H,2,11-18H2,(H,33,37).
What are the key properties of N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide?
N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide has a molecular weight of 530.60 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 23826531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).