N-[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluoro-2-methylbenzamide

C30H25FN8O — CID 155406128

IUPACN-[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)NC1[C@H]2CN(c3ccc(-c4cc(-c5cnn(C)c5)cn5ncc(C#N)c45)cn3)C[C@@H]12
InChIInChI=1S/C30H25FN8O/c1-17-3-5-22(31)8-23(17)30(40)36-28-25-15-38(16-26(25)28)27-6-4-18(10-33-27)24-7-19(21-12-34-37(2)13-21)14-39-29(24)20(9-32)11-35-39/h3-8,10-14,25-26,28H,15-16H2,1-2H3,(H,36,40)/t25-,26+,28?
InChIKeyHLSOLAWWCPFMHB-XFAILSGYSA-N
MW532.58 g/mol
LogP3.98
Rot. Bonds5

About N-[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluoro-2-methylbenzamide

N-[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluoro-2-methylbenzamide (PubChem CID 155406128) has the molecular formula C30H25FN8O and a molecular weight of 532.58 g/mol. Its IUPAC name is N-[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluoro-2-methylbenzamide
PubChem CID155406128
Molecular FormulaC30H25FN8O
Molecular Weight532.58 g/mol
Exact Mass532.21
IUPAC NameN-[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)NC1[C@H]2CN(c3ccc(-c4cc(-c5cnn(C)c5)cn5ncc(C#N)c45)cn3)C[C@@H]12
InChIInChI=1S/C30H25FN8O/c1-17-3-5-22(31)8-23(17)30(40)36-28-25-15-38(16-26(25)28)27-6-4-18(10-33-27)24-7-19(21-12-34-37(2)13-21)14-39-29(24)20(9-32)11-35-39/h3-8,10-14,25-26,28H,15-16H2,1-2H3,(H,36,40)/t25-,26+,28?
InChIKeyHLSOLAWWCPFMHB-XFAILSGYSA-N
XLogP3.98
TPSA104.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluoro-2-methylbenzamide?
The IUPAC name of N-[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluoro-2-methylbenzamide (CID 155406128) is N-[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluoro-2-methylbenzamide is Cc1ccc(F)cc1C(=O)NC1[C@H]2CN(c3ccc(-c4cc(-c5cnn(C)c5)cn5ncc(C#N)c45)cn3)C[C@@H]12.
What is the InChIKey of N-[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluoro-2-methylbenzamide?
The InChIKey is HLSOLAWWCPFMHB-XFAILSGYSA-N. The full InChI is InChI=1S/C30H25FN8O/c1-17-3-5-22(31)8-23(17)30(40)36-28-25-15-38(16-26(25)28)27-6-4-18(10-33-27)24-7-19(21-12-34-37(2)13-21)14-39-29(24)20(9-32)11-35-39/h3-8,10-14,25-26,28H,15-16H2,1-2H3,(H,36,40)/t25-,26+,28?.
What are the key properties of N-[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluoro-2-methylbenzamide?
N-[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluoro-2-methylbenzamide has a molecular weight of 532.58 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 155406128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).