N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3a-dihydropyrazolo[1,5-a]pyridine-2-carboxamide

C24H23F4N5O — CID 163229133

IUPACN-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3a-dihydropyrazolo[1,5-a]pyridine-2-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(F)cc23)C1)C1=NN2C=CC=CC2C1
InChIInChI=1S/C24H23F4N5O/c25-14-7-8-19-18(10-14)20(13-22(31-19)24(26,27)28)29-15-4-3-5-16(11-15)30-23(34)21-12-17-6-1-2-9-33(17)32-21/h1-2,6-10,13,15-17H,3-5,11-12H2,(H,29,31)(H,30,34)/t15-,16+,17?/m0/s1
InChIKeyDQLRVDBNSJHDQP-RTKIROINSA-N
MW473.47 g/mol
LogP4.75
Rot. Bonds4

About N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3a-dihydropyrazolo[1,5-a]pyridine-2-carboxamide

N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3a-dihydropyrazolo[1,5-a]pyridine-2-carboxamide (PubChem CID 163229133) has the molecular formula C24H23F4N5O and a molecular weight of 473.47 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3a-dihydropyrazolo[1,5-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3a-dihydropyrazolo[1,5-a]pyridine-2-carboxamide
PubChem CID163229133
Molecular FormulaC24H23F4N5O
Molecular Weight473.47 g/mol
Exact Mass473.18
IUPAC NameN-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3a-dihydropyrazolo[1,5-a]pyridine-2-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(F)cc23)C1)C1=NN2C=CC=CC2C1
InChIInChI=1S/C24H23F4N5O/c25-14-7-8-19-18(10-14)20(13-22(31-19)24(26,27)28)29-15-4-3-5-16(11-15)30-23(34)21-12-17-6-1-2-9-33(17)32-21/h1-2,6-10,13,15-17H,3-5,11-12H2,(H,29,31)(H,30,34)/t15-,16+,17?/m0/s1
InChIKeyDQLRVDBNSJHDQP-RTKIROINSA-N
XLogP4.75
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3a-dihydropyrazolo[1,5-a]pyridine-2-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3a-dihydropyrazolo[1,5-a]pyridine-2-carboxamide (CID 163229133) is N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3a-dihydropyrazolo[1,5-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3a-dihydropyrazolo[1,5-a]pyridine-2-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3a-dihydropyrazolo[1,5-a]pyridine-2-carboxamide is O=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(F)cc23)C1)C1=NN2C=CC=CC2C1.
What is the InChIKey of N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3a-dihydropyrazolo[1,5-a]pyridine-2-carboxamide?
The InChIKey is DQLRVDBNSJHDQP-RTKIROINSA-N. The full InChI is InChI=1S/C24H23F4N5O/c25-14-7-8-19-18(10-14)20(13-22(31-19)24(26,27)28)29-15-4-3-5-16(11-15)30-23(34)21-12-17-6-1-2-9-33(17)32-21/h1-2,6-10,13,15-17H,3-5,11-12H2,(H,29,31)(H,30,34)/t15-,16+,17?/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3a-dihydropyrazolo[1,5-a]pyridine-2-carboxamide?
N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3a-dihydropyrazolo[1,5-a]pyridine-2-carboxamide has a molecular weight of 473.47 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3a-dihydropyrazolo[1,5-a]pyridine-2-carboxamide is sourced from PubChem (CID 163229133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).