(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R,2S)-2-(3-chloro-2-fluorophenyl)cyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C25H23ClFN5O3 — CID 72943342

IUPAC(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R,2S)-2-(3-chloro-2-fluorophenyl)cyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@@H]2C[C@H]2c2cccc(Cl)c2F)c2ncccc12
InChIInChI=1S/C25H23ClFN5O3/c1-12(33)23-15-5-3-7-28-24(15)31(30-23)11-21(34)32-19-8-13(19)9-20(32)25(35)29-18-10-16(18)14-4-2-6-17(26)22(14)27/h2-7,13,16,18-20H,8-11H2,1H3,(H,29,35)/t13-,16+,18-,19-,20+/m1/s1
InChIKeyLBWPZVPJDVHPME-MKCULMFZSA-N
MW495.94 g/mol
LogP3.09
Rot. Bonds6

About (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R,2S)-2-(3-chloro-2-fluorophenyl)cyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R,2S)-2-(3-chloro-2-fluorophenyl)cyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72943342) has the molecular formula C25H23ClFN5O3 and a molecular weight of 495.94 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R,2S)-2-(3-chloro-2-fluorophenyl)cyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R,2S)-2-(3-chloro-2-fluorophenyl)cyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72943342
Molecular FormulaC25H23ClFN5O3
Molecular Weight495.94 g/mol
Exact Mass495.15
IUPAC Name(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R,2S)-2-(3-chloro-2-fluorophenyl)cyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@@H]2C[C@H]2c2cccc(Cl)c2F)c2ncccc12
InChIInChI=1S/C25H23ClFN5O3/c1-12(33)23-15-5-3-7-28-24(15)31(30-23)11-21(34)32-19-8-13(19)9-20(32)25(35)29-18-10-16(18)14-4-2-6-17(26)22(14)27/h2-7,13,16,18-20H,8-11H2,1H3,(H,29,35)/t13-,16+,18-,19-,20+/m1/s1
InChIKeyLBWPZVPJDVHPME-MKCULMFZSA-N
XLogP3.09
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R,2S)-2-(3-chloro-2-fluorophenyl)cyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R,2S)-2-(3-chloro-2-fluorophenyl)cyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R,2S)-2-(3-chloro-2-fluorophenyl)cyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72943342) is (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R,2S)-2-(3-chloro-2-fluorophenyl)cyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R,2S)-2-(3-chloro-2-fluorophenyl)cyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R,2S)-2-(3-chloro-2-fluorophenyl)cyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@@H]2C[C@H]2c2cccc(Cl)c2F)c2ncccc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R,2S)-2-(3-chloro-2-fluorophenyl)cyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is LBWPZVPJDVHPME-MKCULMFZSA-N. The full InChI is InChI=1S/C25H23ClFN5O3/c1-12(33)23-15-5-3-7-28-24(15)31(30-23)11-21(34)32-19-8-13(19)9-20(32)25(35)29-18-10-16(18)14-4-2-6-17(26)22(14)27/h2-7,13,16,18-20H,8-11H2,1H3,(H,29,35)/t13-,16+,18-,19-,20+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R,2S)-2-(3-chloro-2-fluorophenyl)cyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R,2S)-2-(3-chloro-2-fluorophenyl)cyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 495.94 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R,2S)-2-(3-chloro-2-fluorophenyl)cyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72943342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).