6-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4-fluorophenyl)-4-pyridin-2-ylbutyl]-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide

C29H38FN7O — CID 10506132

IUPAC6-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4-fluorophenyl)-4-pyridin-2-ylbutyl]-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide
SMILESO=C(CCCCCNC1=NCCN1)N(CCCC(c1ccc(F)cc1)c1ccccn1)CCc1cnc[nH]1
InChIInChI=1S/C29H38FN7O/c30-24-12-10-23(11-13-24)26(27-8-3-5-15-32-27)7-6-19-37(20-14-25-21-31-22-36-25)28(38)9-2-1-4-16-33-29-34-17-18-35-29/h3,5,8,10-13,15,21-22,26H,1-2,4,6-7,9,14,16-20H2,(H,31,36)(H2,33,34,35)
InChIKeyPMZZNDNSMRRTHS-UHFFFAOYSA-N
MW519.67 g/mol
LogP4.04
Rot. Bonds15

About 6-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4-fluorophenyl)-4-pyridin-2-ylbutyl]-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide

6-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4-fluorophenyl)-4-pyridin-2-ylbutyl]-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide (PubChem CID 10506132) has the molecular formula C29H38FN7O and a molecular weight of 519.67 g/mol. Its IUPAC name is 6-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4-fluorophenyl)-4-pyridin-2-ylbutyl]-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide.

Molecular Properties

Compound Name6-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4-fluorophenyl)-4-pyridin-2-ylbutyl]-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide
PubChem CID10506132
Molecular FormulaC29H38FN7O
Molecular Weight519.67 g/mol
Exact Mass519.31
IUPAC Name6-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4-fluorophenyl)-4-pyridin-2-ylbutyl]-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide
SMILESO=C(CCCCCNC1=NCCN1)N(CCCC(c1ccc(F)cc1)c1ccccn1)CCc1cnc[nH]1
InChIInChI=1S/C29H38FN7O/c30-24-12-10-23(11-13-24)26(27-8-3-5-15-32-27)7-6-19-37(20-14-25-21-31-22-36-25)28(38)9-2-1-4-16-33-29-34-17-18-35-29/h3,5,8,10-13,15,21-22,26H,1-2,4,6-7,9,14,16-20H2,(H,31,36)(H2,33,34,35)
InChIKeyPMZZNDNSMRRTHS-UHFFFAOYSA-N
XLogP4.04
TPSA98.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 54.04
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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Related Compounds

tert-butyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
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3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(4-fluorophenyl)propanoic acid
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4-(1H-imidazol-5-yl)-N-[3-(4-methylphenyl)-3-pyridin-2-ylpropyl]butan-1-amine
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ethyl N-[N-[3-(3,4-difluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
CID 54545235
3-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonyl-3-[2-(1H-imidazol-5-yl)ethyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 20641676
(4S)-4-phenyl-4-pyridin-2-ylbutanoic acid
CID 95562119
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CID 10187651
3-[2-(4-fluorophenyl)-2-pyridin-2-ylethyl]-1,1-dimethylurea
CID 110362940
N-(4,4-diphenylbutyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine;hydrochloride
CID 19820468
N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)butanamide
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Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4-fluorophenyl)-4-pyridin-2-ylbutyl]-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide?
The IUPAC name of 6-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4-fluorophenyl)-4-pyridin-2-ylbutyl]-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide (CID 10506132) is 6-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4-fluorophenyl)-4-pyridin-2-ylbutyl]-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide.
What is the SMILES notation for 6-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4-fluorophenyl)-4-pyridin-2-ylbutyl]-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide?
The canonical SMILES for 6-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4-fluorophenyl)-4-pyridin-2-ylbutyl]-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide is O=C(CCCCCNC1=NCCN1)N(CCCC(c1ccc(F)cc1)c1ccccn1)CCc1cnc[nH]1.
What is the InChIKey of 6-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4-fluorophenyl)-4-pyridin-2-ylbutyl]-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide?
The InChIKey is PMZZNDNSMRRTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN7O/c30-24-12-10-23(11-13-24)26(27-8-3-5-15-32-27)7-6-19-37(20-14-25-21-31-22-36-25)28(38)9-2-1-4-16-33-29-34-17-18-35-29/h3,5,8,10-13,15,21-22,26H,1-2,4,6-7,9,14,16-20H2,(H,31,36)(H2,33,34,35).
What are the key properties of 6-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4-fluorophenyl)-4-pyridin-2-ylbutyl]-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide?
6-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4-fluorophenyl)-4-pyridin-2-ylbutyl]-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide has a molecular weight of 519.67 g/mol, XLogP of 4.04, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4-fluorophenyl)-4-pyridin-2-ylbutyl]-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide is sourced from PubChem (CID 10506132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).