(3R,5R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C23H27FN4O — CID 155284235

IUPAC(3R,5R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNC(CCC1CC1)(c1ccncc1)c1ccc(F)c(NC(=O)[C@H]2C[C@H]3CC3N2)c1
InChIInChI=1S/C23H27FN4O/c24-18-4-3-17(13-20(18)28-22(29)21-12-15-11-19(15)27-21)23(25,8-5-14-1-2-14)16-6-9-26-10-7-16/h3-4,6-7,9-10,13-15,19,21,27H,1-2,5,8,11-12,25H2,(H,28,29)/t15-,19?,21-,23?/m1/s1
InChIKeyNFWCRWGBHZCTPQ-HGPZVHTBSA-N
MW394.49 g/mol
LogP3.30
Rot. Bonds7

About (3R,5R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3R,5R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 155284235) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is (3R,5R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID155284235
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name(3R,5R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNC(CCC1CC1)(c1ccncc1)c1ccc(F)c(NC(=O)[C@H]2C[C@H]3CC3N2)c1
InChIInChI=1S/C23H27FN4O/c24-18-4-3-17(13-20(18)28-22(29)21-12-15-11-19(15)27-21)23(25,8-5-14-1-2-14)16-6-9-26-10-7-16/h3-4,6-7,9-10,13-15,19,21,27H,1-2,5,8,11-12,25H2,(H,28,29)/t15-,19?,21-,23?/m1/s1
InChIKeyNFWCRWGBHZCTPQ-HGPZVHTBSA-N
XLogP3.30
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (3R,5R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 155284235) is (3R,5R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (3R,5R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (3R,5R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is NC(CCC1CC1)(c1ccncc1)c1ccc(F)c(NC(=O)[C@H]2C[C@H]3CC3N2)c1.
What is the InChIKey of (3R,5R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is NFWCRWGBHZCTPQ-HGPZVHTBSA-N. The full InChI is InChI=1S/C23H27FN4O/c24-18-4-3-17(13-20(18)28-22(29)21-12-15-11-19(15)27-21)23(25,8-5-14-1-2-14)16-6-9-26-10-7-16/h3-4,6-7,9-10,13-15,19,21,27H,1-2,5,8,11-12,25H2,(H,28,29)/t15-,19?,21-,23?/m1/s1.
What are the key properties of (3R,5R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(3R,5R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 394.49 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 155284235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).