(1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C24H23ClFN5O3 — CID 71009380

IUPAC(1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2nc(N)ccc12
InChIInChI=1S/C24H23ClFN5O3/c1-12(32)16-10-30(23-15(16)5-6-20(27)29-23)11-21(33)31-18-7-14(18)8-19(31)24(34)28-9-13-3-2-4-17(25)22(13)26/h2-6,10,14,18-19H,7-9,11H2,1H3,(H2,27,29)(H,28,34)/t14-,18-,19+/m1/s1
InChIKeyCBCDNWPQJBDHNO-ZMYBRWDISA-N
MW483.93 g/mol
LogP2.92
Rot. Bonds6

About (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 71009380) has the molecular formula C24H23ClFN5O3 and a molecular weight of 483.93 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID71009380
Molecular FormulaC24H23ClFN5O3
Molecular Weight483.93 g/mol
Exact Mass483.15
IUPAC Name(1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2nc(N)ccc12
InChIInChI=1S/C24H23ClFN5O3/c1-12(32)16-10-30(23-15(16)5-6-20(27)29-23)11-21(33)31-18-7-14(18)8-19(31)24(34)28-9-13-3-2-4-17(25)22(13)26/h2-6,10,14,18-19H,7-9,11H2,1H3,(H2,27,29)(H,28,34)/t14-,18-,19+/m1/s1
InChIKeyCBCDNWPQJBDHNO-ZMYBRWDISA-N
XLogP2.92
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 71009380) is (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2nc(N)ccc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is CBCDNWPQJBDHNO-ZMYBRWDISA-N. The full InChI is InChI=1S/C24H23ClFN5O3/c1-12(32)16-10-30(23-15(16)5-6-20(27)29-23)11-21(33)31-18-7-14(18)8-19(31)24(34)28-9-13-3-2-4-17(25)22(13)26/h2-6,10,14,18-19H,7-9,11H2,1H3,(H2,27,29)(H,28,34)/t14-,18-,19+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 483.93 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetyl-6-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 71009380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).