cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone

C21H28F3N5O — CID 92630733

IUPACcyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone
SMILESCC(C)Nc1n[nH]c2nc([C@@H]3CCCN3C(=O)C3CCCCC3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H28F3N5O/c1-12(2)25-18-17-14(21(22,23)24)11-15(26-19(17)28-27-18)16-9-6-10-29(16)20(30)13-7-4-3-5-8-13/h11-13,16H,3-10H2,1-2H3,(H2,25,26,27,28)/t16-/m0/s1
InChIKeyKRXIHNHGRWQJBI-INIZCTEOSA-N
MW423.48 g/mol
LogP5.04
Rot. Bonds4

About cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone

cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone (PubChem CID 92630733) has the molecular formula C21H28F3N5O and a molecular weight of 423.48 g/mol. Its IUPAC name is cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone
PubChem CID92630733
Molecular FormulaC21H28F3N5O
Molecular Weight423.48 g/mol
Exact Mass423.22
IUPAC Namecyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone
SMILESCC(C)Nc1n[nH]c2nc([C@@H]3CCCN3C(=O)C3CCCCC3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H28F3N5O/c1-12(2)25-18-17-14(21(22,23)24)11-15(26-19(17)28-27-18)16-9-6-10-29(16)20(30)13-7-4-3-5-8-13/h11-13,16H,3-10H2,1-2H3,(H2,25,26,27,28)/t16-/m0/s1
InChIKeyKRXIHNHGRWQJBI-INIZCTEOSA-N
XLogP5.04
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-{6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl}cyclopropanecarboxamide
CID 6539565
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl}phenyl)-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895720
(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(dimethylcarbamoyl)-1-oxo-3-(4-{pyrazolo[1,5-a]pyrimidin-5-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895726
N-(2-Phenylethyl)-3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamide
CID 16012512
N-Butyl-3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamide
CID 16012540
N-[2-(3-Methylphenyl)ethyl]-3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamide
CID 16012542
N-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-[3,4,6-trimethyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamide
CID 16187879
N-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 16193944
(2S,3S)-3-(4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)butan-1-one
CID 11505454
(2S,3S)-2-((1r,4S)-4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxobutanamide
CID 11518007
N-((6-(5-Cyclopropyl-1H-pyrazol-3-ylamino)-5-fluoro-2-((S)-1-(4-fluorophenyl)ethylamino)pyridin-3-yl)methyl)-5-oxopyrrolidine-2-carboxamide
CID 67456266
3-[4-[(2-Ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1-piperazin-1-ylpropan-1-one
CID 68379165

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone (CID 92630733) is cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone is CC(C)Nc1n[nH]c2nc([C@@H]3CCCN3C(=O)C3CCCCC3)cc(C(F)(F)F)c12.
What is the InChIKey of cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone?
The InChIKey is KRXIHNHGRWQJBI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28F3N5O/c1-12(2)25-18-17-14(21(22,23)24)11-15(26-19(17)28-27-18)16-9-6-10-29(16)20(30)13-7-4-3-5-8-13/h11-13,16H,3-10H2,1-2H3,(H2,25,26,27,28)/t16-/m0/s1.
What are the key properties of cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone?
cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone has a molecular weight of 423.48 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 92630733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).