1-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(4-cyclopropylpyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C25H24ClF2N3O2 — CID 154606394

IUPAC1-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(4-cyclopropylpyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNC(=O)C1CC2CC2([C@@H](c2cc(F)c(Cl)cc2F)C2CC2)N1C(=O)c1cc(C2CC2)ccn1
InChIInChI=1S/C25H24ClF2N3O2/c26-17-10-18(27)16(9-19(17)28)22(13-3-4-13)25-11-15(25)8-21(23(29)32)31(25)24(33)20-7-14(5-6-30-20)12-1-2-12/h5-7,9-10,12-13,15,21-22H,1-4,8,11H2,(H2,29,32)/t15?,21?,22-,25?/m1/s1
InChIKeySMALCQBREDZMGY-ZGHSFMSTSA-N
MW471.94 g/mol
LogP4.54
Rot. Bonds6

About 1-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(4-cyclopropylpyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

1-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(4-cyclopropylpyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 154606394) has the molecular formula C25H24ClF2N3O2 and a molecular weight of 471.94 g/mol. Its IUPAC name is 1-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(4-cyclopropylpyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name1-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(4-cyclopropylpyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID154606394
Molecular FormulaC25H24ClF2N3O2
Molecular Weight471.94 g/mol
Exact Mass471.15
IUPAC Name1-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(4-cyclopropylpyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNC(=O)C1CC2CC2([C@@H](c2cc(F)c(Cl)cc2F)C2CC2)N1C(=O)c1cc(C2CC2)ccn1
InChIInChI=1S/C25H24ClF2N3O2/c26-17-10-18(27)16(9-19(17)28)22(13-3-4-13)25-11-15(25)8-21(23(29)32)31(25)24(33)20-7-14(5-6-30-20)12-1-2-12/h5-7,9-10,12-13,15,21-22H,1-4,8,11H2,(H2,29,32)/t15?,21?,22-,25?/m1/s1
InChIKeySMALCQBREDZMGY-ZGHSFMSTSA-N
XLogP4.54
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(4-cyclopropylpyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of 1-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(4-cyclopropylpyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 154606394) is 1-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(4-cyclopropylpyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for 1-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(4-cyclopropylpyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for 1-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(4-cyclopropylpyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is NC(=O)C1CC2CC2([C@@H](c2cc(F)c(Cl)cc2F)C2CC2)N1C(=O)c1cc(C2CC2)ccn1.
What is the InChIKey of 1-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(4-cyclopropylpyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is SMALCQBREDZMGY-ZGHSFMSTSA-N. The full InChI is InChI=1S/C25H24ClF2N3O2/c26-17-10-18(27)16(9-19(17)28)22(13-3-4-13)25-11-15(25)8-21(23(29)32)31(25)24(33)20-7-14(5-6-30-20)12-1-2-12/h5-7,9-10,12-13,15,21-22H,1-4,8,11H2,(H2,29,32)/t15?,21?,22-,25?/m1/s1.
What are the key properties of 1-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(4-cyclopropylpyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
1-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(4-cyclopropylpyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 471.94 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(4-cyclopropylpyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 154606394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).