1-[(1S,2S)-2-methylcyclopentyl]-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one

C23H28F3N5O — CID 137217632

IUPAC1-[(1S,2S)-2-methylcyclopentyl]-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESCC(C)NC(c1ccc(Nc2nn([C@H]3CCC[C@@H]3C)c3cc[nH]c(=O)c23)cc1)C(F)(F)F
InChIInChI=1S/C23H28F3N5O/c1-13(2)28-20(23(24,25)26)15-7-9-16(10-8-15)29-21-19-18(11-12-27-22(19)32)31(30-21)17-6-4-5-14(17)3/h7-14,17,20,28H,4-6H2,1-3H3,(H,27,32)(H,29,30)/t14-,17-,20?/m0/s1
InChIKeyRLJPABBJOJCPGG-OJIYZUOWSA-N
MW447.51 g/mol
LogP5.43
Rot. Bonds6

About 1-[(1S,2S)-2-methylcyclopentyl]-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one

1-[(1S,2S)-2-methylcyclopentyl]-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 137217632) has the molecular formula C23H28F3N5O and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[(1S,2S)-2-methylcyclopentyl]-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name1-[(1S,2S)-2-methylcyclopentyl]-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
PubChem CID137217632
Molecular FormulaC23H28F3N5O
Molecular Weight447.51 g/mol
Exact Mass447.22
IUPAC Name1-[(1S,2S)-2-methylcyclopentyl]-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESCC(C)NC(c1ccc(Nc2nn([C@H]3CCC[C@@H]3C)c3cc[nH]c(=O)c23)cc1)C(F)(F)F
InChIInChI=1S/C23H28F3N5O/c1-13(2)28-20(23(24,25)26)15-7-9-16(10-8-15)29-21-19-18(11-12-27-22(19)32)31(30-21)17-6-4-5-14(17)3/h7-14,17,20,28H,4-6H2,1-3H3,(H,27,32)(H,29,30)/t14-,17-,20?/m0/s1
InChIKeyRLJPABBJOJCPGG-OJIYZUOWSA-N
XLogP5.43
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-methylcyclopentyl]-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 1-[(1S,2S)-2-methylcyclopentyl]-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one (CID 137217632) is 1-[(1S,2S)-2-methylcyclopentyl]-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 1-[(1S,2S)-2-methylcyclopentyl]-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 1-[(1S,2S)-2-methylcyclopentyl]-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one is CC(C)NC(c1ccc(Nc2nn([C@H]3CCC[C@@H]3C)c3cc[nH]c(=O)c23)cc1)C(F)(F)F.
What is the InChIKey of 1-[(1S,2S)-2-methylcyclopentyl]-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?
The InChIKey is RLJPABBJOJCPGG-OJIYZUOWSA-N. The full InChI is InChI=1S/C23H28F3N5O/c1-13(2)28-20(23(24,25)26)15-7-9-16(10-8-15)29-21-19-18(11-12-27-22(19)32)31(30-21)17-6-4-5-14(17)3/h7-14,17,20,28H,4-6H2,1-3H3,(H,27,32)(H,29,30)/t14-,17-,20?/m0/s1.
What are the key properties of 1-[(1S,2S)-2-methylcyclopentyl]-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?
1-[(1S,2S)-2-methylcyclopentyl]-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 447.51 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-methylcyclopentyl]-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 137217632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).