2,7-diamino-N-[[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-methylimidazol-4-yl]methyl]heptanamide

C25H29ClFN5O2 — CID 145157724

IUPAC2,7-diamino-N-[[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-methylimidazol-4-yl]methyl]heptanamide
SMILESCc1ncc(CNC(=O)C(N)CCCCCN)n1-c1ccc(Cl)cc1C(=O)c1ccccc1F
InChIInChI=1S/C25H29ClFN5O2/c1-16-30-14-18(15-31-25(34)22(29)9-3-2-6-12-28)32(16)23-11-10-17(26)13-20(23)24(33)19-7-4-5-8-21(19)27/h4-5,7-8,10-11,13-14,22H,2-3,6,9,12,15,28-29H2,1H3,(H,31,34)
InChIKeyOVGKLMWMQGZJCZ-UHFFFAOYSA-N
MW485.99 g/mol
LogP3.67
Rot. Bonds11

About 2,7-diamino-N-[[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-methylimidazol-4-yl]methyl]heptanamide

2,7-diamino-N-[[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-methylimidazol-4-yl]methyl]heptanamide (PubChem CID 145157724) has the molecular formula C25H29ClFN5O2 and a molecular weight of 485.99 g/mol. Its IUPAC name is 2,7-diamino-N-[[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-methylimidazol-4-yl]methyl]heptanamide.

Molecular Properties

Compound Name2,7-diamino-N-[[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-methylimidazol-4-yl]methyl]heptanamide
PubChem CID145157724
Molecular FormulaC25H29ClFN5O2
Molecular Weight485.99 g/mol
Exact Mass485.20
IUPAC Name2,7-diamino-N-[[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-methylimidazol-4-yl]methyl]heptanamide
SMILESCc1ncc(CNC(=O)C(N)CCCCCN)n1-c1ccc(Cl)cc1C(=O)c1ccccc1F
InChIInChI=1S/C25H29ClFN5O2/c1-16-30-14-18(15-31-25(34)22(29)9-3-2-6-12-28)32(16)23-11-10-17(26)13-20(23)24(33)19-7-4-5-8-21(19)27/h4-5,7-8,10-11,13-14,22H,2-3,6,9,12,15,28-29H2,1H3,(H,31,34)
InChIKeyOVGKLMWMQGZJCZ-UHFFFAOYSA-N
XLogP3.67
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-N-[[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-methylimidazol-4-yl]methyl]heptanamide?
The IUPAC name of 2,7-diamino-N-[[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-methylimidazol-4-yl]methyl]heptanamide (CID 145157724) is 2,7-diamino-N-[[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-methylimidazol-4-yl]methyl]heptanamide.
What is the SMILES notation for 2,7-diamino-N-[[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-methylimidazol-4-yl]methyl]heptanamide?
The canonical SMILES for 2,7-diamino-N-[[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-methylimidazol-4-yl]methyl]heptanamide is Cc1ncc(CNC(=O)C(N)CCCCCN)n1-c1ccc(Cl)cc1C(=O)c1ccccc1F.
What is the InChIKey of 2,7-diamino-N-[[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-methylimidazol-4-yl]methyl]heptanamide?
The InChIKey is OVGKLMWMQGZJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O2/c1-16-30-14-18(15-31-25(34)22(29)9-3-2-6-12-28)32(16)23-11-10-17(26)13-20(23)24(33)19-7-4-5-8-21(19)27/h4-5,7-8,10-11,13-14,22H,2-3,6,9,12,15,28-29H2,1H3,(H,31,34).
What are the key properties of 2,7-diamino-N-[[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-methylimidazol-4-yl]methyl]heptanamide?
2,7-diamino-N-[[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-methylimidazol-4-yl]methyl]heptanamide has a molecular weight of 485.99 g/mol, XLogP of 3.67, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diamino-N-[[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-methylimidazol-4-yl]methyl]heptanamide is sourced from PubChem (CID 145157724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).