(1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(5-cyclopropylsulfonylpyridine-3-carbonyl)-6-methylidene-2-azabicyclo[3.1.0]hexane-3-carboxamide

C26H24ClF2N3O4S — CID 166978986

IUPAC(1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(5-cyclopropylsulfonylpyridine-3-carbonyl)-6-methylidene-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=C1[C@@H]2[C@H]1C[C@H](C(=O)N[C@@H](c1cc(F)c(Cl)cc1F)C1CC1)N2C(=O)c1cncc(S(=O)(=O)C2CC2)c1
InChIInChI=1S/C26H24ClF2N3O4S/c1-12-17-8-22(25(33)31-23(13-2-3-13)18-7-21(29)19(27)9-20(18)28)32(24(12)17)26(34)14-6-16(11-30-10-14)37(35,36)15-4-5-15/h6-7,9-11,13,15,17,22-24H,1-5,8H2,(H,31,33)/t17-,22+,23+,24+/m0/s1
InChIKeyJVKNJWSKXMVYNF-QKBJRNKPSA-N
MW548.01 g/mol
LogP3.99
Rot. Bonds7

About (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(5-cyclopropylsulfonylpyridine-3-carbonyl)-6-methylidene-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(5-cyclopropylsulfonylpyridine-3-carbonyl)-6-methylidene-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166978986) has the molecular formula C26H24ClF2N3O4S and a molecular weight of 548.01 g/mol. Its IUPAC name is (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(5-cyclopropylsulfonylpyridine-3-carbonyl)-6-methylidene-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(5-cyclopropylsulfonylpyridine-3-carbonyl)-6-methylidene-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166978986
Molecular FormulaC26H24ClF2N3O4S
Molecular Weight548.01 g/mol
Exact Mass547.11
IUPAC Name(1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(5-cyclopropylsulfonylpyridine-3-carbonyl)-6-methylidene-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=C1[C@@H]2[C@H]1C[C@H](C(=O)N[C@@H](c1cc(F)c(Cl)cc1F)C1CC1)N2C(=O)c1cncc(S(=O)(=O)C2CC2)c1
InChIInChI=1S/C26H24ClF2N3O4S/c1-12-17-8-22(25(33)31-23(13-2-3-13)18-7-21(29)19(27)9-20(18)28)32(24(12)17)26(34)14-6-16(11-30-10-14)37(35,36)15-4-5-15/h6-7,9-11,13,15,17,22-24H,1-5,8H2,(H,31,33)/t17-,22+,23+,24+/m0/s1
InChIKeyJVKNJWSKXMVYNF-QKBJRNKPSA-N
XLogP3.99
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.01
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(5-cyclopropylsulfonylpyridine-3-carbonyl)-6-methylidene-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(5-cyclopropylsulfonylpyridine-3-carbonyl)-6-methylidene-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(5-cyclopropylsulfonylpyridine-3-carbonyl)-6-methylidene-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166978986) is (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(5-cyclopropylsulfonylpyridine-3-carbonyl)-6-methylidene-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(5-cyclopropylsulfonylpyridine-3-carbonyl)-6-methylidene-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(5-cyclopropylsulfonylpyridine-3-carbonyl)-6-methylidene-2-azabicyclo[3.1.0]hexane-3-carboxamide is C=C1[C@@H]2[C@H]1C[C@H](C(=O)N[C@@H](c1cc(F)c(Cl)cc1F)C1CC1)N2C(=O)c1cncc(S(=O)(=O)C2CC2)c1.
What is the InChIKey of (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(5-cyclopropylsulfonylpyridine-3-carbonyl)-6-methylidene-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is JVKNJWSKXMVYNF-QKBJRNKPSA-N. The full InChI is InChI=1S/C26H24ClF2N3O4S/c1-12-17-8-22(25(33)31-23(13-2-3-13)18-7-21(29)19(27)9-20(18)28)32(24(12)17)26(34)14-6-16(11-30-10-14)37(35,36)15-4-5-15/h6-7,9-11,13,15,17,22-24H,1-5,8H2,(H,31,33)/t17-,22+,23+,24+/m0/s1.
What are the key properties of (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(5-cyclopropylsulfonylpyridine-3-carbonyl)-6-methylidene-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(5-cyclopropylsulfonylpyridine-3-carbonyl)-6-methylidene-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 548.01 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(5-cyclopropylsulfonylpyridine-3-carbonyl)-6-methylidene-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166978986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).