N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-1-(3-fluorophenyl)-4-methyl-3-phenylpyrazolo[5,4-b]pyridine-6-carboxamide

C28H29FN4O — CID 93317669

IUPACN-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-1-(3-fluorophenyl)-4-methyl-3-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)nc2c1c(-c1ccccc1)nn2-c1cccc(F)c1
InChIInChI=1S/C28H29FN4O/c1-17-9-7-14-23(19(17)3)31-28(34)24-15-18(2)25-26(20-10-5-4-6-11-20)32-33(27(25)30-24)22-13-8-12-21(29)16-22/h4-6,8,10-13,15-17,19,23H,7,9,14H2,1-3H3,(H,31,34)/t17-,19-,23+/m0/s1
InChIKeyUHGYCLWNUPGVQZ-WCAVRKLYSA-N
MW456.57 g/mol
LogP6.09
Rot. Bonds4

About N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-1-(3-fluorophenyl)-4-methyl-3-phenylpyrazolo[5,4-b]pyridine-6-carboxamide

N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-1-(3-fluorophenyl)-4-methyl-3-phenylpyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 93317669) has the molecular formula C28H29FN4O and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-1-(3-fluorophenyl)-4-methyl-3-phenylpyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-1-(3-fluorophenyl)-4-methyl-3-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
PubChem CID93317669
Molecular FormulaC28H29FN4O
Molecular Weight456.57 g/mol
Exact Mass456.23
IUPAC NameN-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-1-(3-fluorophenyl)-4-methyl-3-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)nc2c1c(-c1ccccc1)nn2-c1cccc(F)c1
InChIInChI=1S/C28H29FN4O/c1-17-9-7-14-23(19(17)3)31-28(34)24-15-18(2)25-26(20-10-5-4-6-11-20)32-33(27(25)30-24)22-13-8-12-21(29)16-22/h4-6,8,10-13,15-17,19,23H,7,9,14H2,1-3H3,(H,31,34)/t17-,19-,23+/m0/s1
InChIKeyUHGYCLWNUPGVQZ-WCAVRKLYSA-N
XLogP6.09
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-1-(3-fluorophenyl)-4-methyl-3-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
The IUPAC name of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-1-(3-fluorophenyl)-4-methyl-3-phenylpyrazolo[5,4-b]pyridine-6-carboxamide (CID 93317669) is N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-1-(3-fluorophenyl)-4-methyl-3-phenylpyrazolo[5,4-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-1-(3-fluorophenyl)-4-methyl-3-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
The canonical SMILES for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-1-(3-fluorophenyl)-4-methyl-3-phenylpyrazolo[5,4-b]pyridine-6-carboxamide is Cc1cc(C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)nc2c1c(-c1ccccc1)nn2-c1cccc(F)c1.
What is the InChIKey of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-1-(3-fluorophenyl)-4-methyl-3-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
The InChIKey is UHGYCLWNUPGVQZ-WCAVRKLYSA-N. The full InChI is InChI=1S/C28H29FN4O/c1-17-9-7-14-23(19(17)3)31-28(34)24-15-18(2)25-26(20-10-5-4-6-11-20)32-33(27(25)30-24)22-13-8-12-21(29)16-22/h4-6,8,10-13,15-17,19,23H,7,9,14H2,1-3H3,(H,31,34)/t17-,19-,23+/m0/s1.
What are the key properties of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-1-(3-fluorophenyl)-4-methyl-3-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-1-(3-fluorophenyl)-4-methyl-3-phenylpyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-1-(3-fluorophenyl)-4-methyl-3-phenylpyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 93317669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).