trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide

C30H36FN3O2 — CID 51348815

IUPACtrans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@H]1C[C@@H]1c1cccc(F)n1)c1ccc(-c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C30H36FN3O2/c1-5-20(4)27(32)18-34(30(35)26-17-25(26)28-7-6-8-29(31)33-28)23-13-9-21(10-14-23)22-11-15-24(16-12-22)36-19(2)3/h6-16,19-20,25-27H,5,17-18,32H2,1-4H3/t20-,25-,26-,27+/m0/s1
InChIKeyHXKLXPLIRCZCBV-GIIILEAUSA-N
MW489.64 g/mol
LogP6.18
Rot. Bonds10

About trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide

trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 51348815) has the molecular formula C30H36FN3O2 and a molecular weight of 489.64 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide
PubChem CID51348815
Molecular FormulaC30H36FN3O2
Molecular Weight489.64 g/mol
Exact Mass489.28
IUPAC Nametrans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@H]1C[C@@H]1c1cccc(F)n1)c1ccc(-c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C30H36FN3O2/c1-5-20(4)27(32)18-34(30(35)26-17-25(26)28-7-6-8-29(31)33-28)23-13-9-21(10-14-23)22-11-15-24(16-12-22)36-19(2)3/h6-16,19-20,25-27H,5,17-18,32H2,1-4H3/t20-,25-,26-,27+/m0/s1
InChIKeyHXKLXPLIRCZCBV-GIIILEAUSA-N
XLogP6.18
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-methyl-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide
CID 58466536
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(3-fluorophenyl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide
CID 118727623
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-aminophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide
CID 118727687
N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyrazin-2-ylcyclopropane-1-carboxamide
CID 51349220
trans-(1R,2R)-N-[(2S,3S)-2-acetamido-3-methylpentyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide
CID 118730166
trans-(1R,2R)-N-(2-amino-2-methylpropyl)-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide
CID 155524122
2-(N-acetyl-4-propan-2-yloxyanilino)-N-(2,6-difluorophenyl)acetamide
CID 113174500
N-(4-propan-2-yloxyphenyl)-3-sulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-pyridine-2-carboxamide
CID 154003393
2-(4-propan-2-yloxyphenyl)cyclopropane-1-carboxylic acid
CID 21190507
5-[2-[5-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]acetyl]-6,7-dihydro-5H-indolizin-8-one
CID 160685717
2-(N-acetyl-4-propan-2-yloxyanilino)-N-(4-fluorophenyl)acetamide
CID 113174445
2-(N-acetyl-4-propan-2-yloxyanilino)-N-butan-2-ylacetamide
CID 113174353

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide (CID 51348815) is trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide is CC[C@H](C)[C@H](N)CN(C(=O)[C@H]1C[C@@H]1c1cccc(F)n1)c1ccc(-c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is HXKLXPLIRCZCBV-GIIILEAUSA-N. The full InChI is InChI=1S/C30H36FN3O2/c1-5-20(4)27(32)18-34(30(35)26-17-25(26)28-7-6-8-29(31)33-28)23-13-9-21(10-14-23)22-11-15-24(16-12-22)36-19(2)3/h6-16,19-20,25-27H,5,17-18,32H2,1-4H3/t20-,25-,26-,27+/m0/s1.
What are the key properties of trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 489.64 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 51348815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).