N-[2-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide

C31H40N8O3 — CID 23884204

IUPACN-[2-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCN(c2ccc(C(=O)N3CCCNCC3)cc2NC(=O)c2cccnc2)CC1
InChIInChI=1S/C31H40N8O3/c1-31(2,3)27-20-26(36(4)35-27)30(42)39-17-15-37(16-18-39)25-9-8-22(29(41)38-13-6-11-32-12-14-38)19-24(25)34-28(40)23-7-5-10-33-21-23/h5,7-10,19-21,32H,6,11-18H2,1-4H3,(H,34,40)
InChIKeyKAUXBAQXDYKXHH-UHFFFAOYSA-N
MW572.71 g/mol
LogP2.76
Rot. Bonds5

About N-[2-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide

N-[2-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide (PubChem CID 23884204) has the molecular formula C31H40N8O3 and a molecular weight of 572.71 g/mol. Its IUPAC name is N-[2-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide
PubChem CID23884204
Molecular FormulaC31H40N8O3
Molecular Weight572.71 g/mol
Exact Mass572.32
IUPAC NameN-[2-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCN(c2ccc(C(=O)N3CCCNCC3)cc2NC(=O)c2cccnc2)CC1
InChIInChI=1S/C31H40N8O3/c1-31(2,3)27-20-26(36(4)35-27)30(42)39-17-15-37(16-18-39)25-9-8-22(29(41)38-13-6-11-32-12-14-38)19-24(25)34-28(40)23-7-5-10-33-21-23/h5,7-10,19-21,32H,6,11-18H2,1-4H3,(H,34,40)
InChIKeyKAUXBAQXDYKXHH-UHFFFAOYSA-N
XLogP2.76
TPSA115.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23740446
N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23826531
N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23903176
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-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide
CID 23963893
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide
CID 23731943
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23882847
(3-tert-butyl-1-methylpyrazol-5-yl)-(1,4-diazepan-1-yl)methanone
CID 119417802
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23966557
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 23995738
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 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) is N-[2-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)N1CCN(c2ccc(C(=O)N3CCCNCC3)cc2NC(=O)c2cccnc2)CC1.
What is the InChIKey of N-[2-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide?
The InChIKey is KAUXBAQXDYKXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O3/c1-31(2,3)27-20-26(36(4)35-27)30(42)39-17-15-37(16-18-39)25-9-8-22(29(41)38-13-6-11-32-12-14-38)19-24(25)34-28(40)23-7-5-10-33-21-23/h5,7-10,19-21,32H,6,11-18H2,1-4H3,(H,34,40).
What are the key properties of N-[2-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide?
N-[2-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide has a molecular weight of 572.71 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 23884204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).