1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-cyclopropylpyrazolo[3,4-c]pyridine-3-carboxamide

C25H24ClFN6O3 — CID 71009464

IUPAC1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-cyclopropylpyrazolo[3,4-c]pyridine-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cnc(C3CC3)cc12
InChIInChI=1S/C25H24ClFN6O3/c26-16-3-1-2-13(22(16)27)9-30-25(36)19-7-14-6-18(14)33(19)21(34)11-32-20-10-29-17(12-4-5-12)8-15(20)23(31-32)24(28)35/h1-3,8,10,12,14,18-19H,4-7,9,11H2,(H2,28,35)(H,30,36)/t14-,18-,19+/m1/s1
InChIKeyYLEQJKQACVXZGC-ZMYBRWDISA-N
MW510.96 g/mol
LogP2.51
Rot. Bonds7

About 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-cyclopropylpyrazolo[3,4-c]pyridine-3-carboxamide

1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-cyclopropylpyrazolo[3,4-c]pyridine-3-carboxamide (PubChem CID 71009464) has the molecular formula C25H24ClFN6O3 and a molecular weight of 510.96 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-cyclopropylpyrazolo[3,4-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-cyclopropylpyrazolo[3,4-c]pyridine-3-carboxamide
PubChem CID71009464
Molecular FormulaC25H24ClFN6O3
Molecular Weight510.96 g/mol
Exact Mass510.16
IUPAC Name1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-cyclopropylpyrazolo[3,4-c]pyridine-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cnc(C3CC3)cc12
InChIInChI=1S/C25H24ClFN6O3/c26-16-3-1-2-13(22(16)27)9-30-25(36)19-7-14-6-18(14)33(19)21(34)11-32-20-10-29-17(12-4-5-12)8-15(20)23(31-32)24(28)35/h1-3,8,10,12,14,18-19H,4-7,9,11H2,(H2,28,35)(H,30,36)/t14-,18-,19+/m1/s1
InChIKeyYLEQJKQACVXZGC-ZMYBRWDISA-N
XLogP2.51
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.96
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-cyclopropylpyrazolo[3,4-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-cyclopropylpyrazolo[3,4-c]pyridine-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-cyclopropylpyrazolo[3,4-c]pyridine-3-carboxamide (CID 71009464) is 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-cyclopropylpyrazolo[3,4-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-cyclopropylpyrazolo[3,4-c]pyridine-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-cyclopropylpyrazolo[3,4-c]pyridine-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cnc(C3CC3)cc12.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-cyclopropylpyrazolo[3,4-c]pyridine-3-carboxamide?
The InChIKey is YLEQJKQACVXZGC-ZMYBRWDISA-N. The full InChI is InChI=1S/C25H24ClFN6O3/c26-16-3-1-2-13(22(16)27)9-30-25(36)19-7-14-6-18(14)33(19)21(34)11-32-20-10-29-17(12-4-5-12)8-15(20)23(31-32)24(28)35/h1-3,8,10,12,14,18-19H,4-7,9,11H2,(H2,28,35)(H,30,36)/t14-,18-,19+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-cyclopropylpyrazolo[3,4-c]pyridine-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-cyclopropylpyrazolo[3,4-c]pyridine-3-carboxamide has a molecular weight of 510.96 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-cyclopropylpyrazolo[3,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 71009464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).