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

C29H34FN3O2 — CID 51348812

IUPACtrans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-[4-(methoxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@H]1C[C@@H]1c1cccc(F)n1)c1ccc(-c2ccc(COC)cc2)cc1
InChIInChI=1S/C29H34FN3O2/c1-4-19(2)26(31)17-33(29(34)25-16-24(25)27-6-5-7-28(30)32-27)23-14-12-22(13-15-23)21-10-8-20(9-11-21)18-35-3/h5-15,19,24-26H,4,16-18,31H2,1-3H3/t19-,24-,25-,26+/m0/s1
InChIKeyRZLSXQUSOWFJCB-YIBJGCDOSA-N
MW475.61 g/mol
LogP5.54
Rot. Bonds10

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

trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-[4-(methoxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 51348812) has the molecular formula C29H34FN3O2 and a molecular weight of 475.61 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-[4-(methoxymethyl)phenyl]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-(methoxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide
PubChem CID51348812
Molecular FormulaC29H34FN3O2
Molecular Weight475.61 g/mol
Exact Mass475.26
IUPAC Nametrans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-[4-(methoxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@H]1C[C@@H]1c1cccc(F)n1)c1ccc(-c2ccc(COC)cc2)cc1
InChIInChI=1S/C29H34FN3O2/c1-4-19(2)26(31)17-33(29(34)25-16-24(25)27-6-5-7-28(30)32-27)23-14-12-22(13-15-23)21-10-8-20(9-11-21)18-35-3/h5-15,19,24-26H,4,16-18,31H2,1-3H3/t19-,24-,25-,26+/m0/s1
InChIKeyRZLSXQUSOWFJCB-YIBJGCDOSA-N
XLogP5.54
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.54
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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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-(methoxymethyl)phenyl]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-(methoxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide (CID 51348812) is trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-[4-(methoxymethyl)phenyl]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-(methoxymethyl)phenyl]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-(methoxymethyl)phenyl]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(COC)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-(methoxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is RZLSXQUSOWFJCB-YIBJGCDOSA-N. The full InChI is InChI=1S/C29H34FN3O2/c1-4-19(2)26(31)17-33(29(34)25-16-24(25)27-6-5-7-28(30)32-27)23-14-12-22(13-15-23)21-10-8-20(9-11-21)18-35-3/h5-15,19,24-26H,4,16-18,31H2,1-3H3/t19-,24-,25-,26+/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-(methoxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-[4-(methoxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 475.61 g/mol, XLogP of 5.54, 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-(methoxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 51348812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).