(1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide

C24H20ClF2N3O2 — CID 163664322

IUPAC(1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
SMILESCc1cc(C(=O)N2[C@@H](C(=O)N[C@@H](c3cc(F)c(Cl)cc3F)C3CC3)C[C@H]3C#C[C@H]32)ccn1
InChIInChI=1S/C24H20ClF2N3O2/c1-12-8-15(6-7-28-12)24(32)30-20-5-4-14(20)9-21(30)23(31)29-22(13-2-3-13)16-10-19(27)17(25)11-18(16)26/h6-8,10-11,13-14,20-22H,2-3,9H2,1H3,(H,29,31)/t14-,20-,21-,22-/m1/s1
InChIKeyIXBYDXRKKLHFCX-ISQWPPNESA-N
MW455.89 g/mol
LogP3.81
Rot. Bonds5

About (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide

(1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide (PubChem CID 163664322) has the molecular formula C24H20ClF2N3O2 and a molecular weight of 455.89 g/mol. Its IUPAC name is (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide.

Molecular Properties

Compound Name(1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
PubChem CID163664322
Molecular FormulaC24H20ClF2N3O2
Molecular Weight455.89 g/mol
Exact Mass455.12
IUPAC Name(1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
SMILESCc1cc(C(=O)N2[C@@H](C(=O)N[C@@H](c3cc(F)c(Cl)cc3F)C3CC3)C[C@H]3C#C[C@H]32)ccn1
InChIInChI=1S/C24H20ClF2N3O2/c1-12-8-15(6-7-28-12)24(32)30-20-5-4-14(20)9-21(30)23(31)29-22(13-2-3-13)16-10-19(27)17(25)11-18(16)26/h6-8,10-11,13-14,20-22H,2-3,9H2,1H3,(H,29,31)/t14-,20-,21-,22-/m1/s1
InChIKeyIXBYDXRKKLHFCX-ISQWPPNESA-N
XLogP3.81
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.89
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
The IUPAC name of (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide (CID 163664322) is (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide.
What is the SMILES notation for (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
The canonical SMILES for (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide is Cc1cc(C(=O)N2[C@@H](C(=O)N[C@@H](c3cc(F)c(Cl)cc3F)C3CC3)C[C@H]3C#C[C@H]32)ccn1.
What is the InChIKey of (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
The InChIKey is IXBYDXRKKLHFCX-ISQWPPNESA-N. The full InChI is InChI=1S/C24H20ClF2N3O2/c1-12-8-15(6-7-28-12)24(32)30-20-5-4-14(20)9-21(30)23(31)29-22(13-2-3-13)16-10-19(27)17(25)11-18(16)26/h6-8,10-11,13-14,20-22H,2-3,9H2,1H3,(H,29,31)/t14-,20-,21-,22-/m1/s1.
What are the key properties of (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
(1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide has a molecular weight of 455.89 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide is sourced from PubChem (CID 163664322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).