tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate

C30H33F3N6O3 — CID 158857915

IUPACtert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(C(F)(F)F)cnc3c2C(NC(=O)c2cnn(Cc4ccccc4)c2)=CC3)C1
InChIInChI=1S/C30H33F3N6O3/c1-29(2,3)42-28(41)36-21-10-7-13-38(18-21)26-22(30(31,32)33)15-34-23-11-12-24(25(23)26)37-27(40)20-14-35-39(17-20)16-19-8-5-4-6-9-19/h4-6,8-9,12,14-15,17,21H,7,10-11,13,16,18H2,1-3H3,(H,36,41)(H,37,40)/t21-/m1/s1
InChIKeySVTLBVWCDNZUJP-OAQYLSRUSA-N
MW582.63 g/mol
LogP5.17
Rot. Bonds6

About tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate (PubChem CID 158857915) has the molecular formula C30H33F3N6O3 and a molecular weight of 582.63 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate
PubChem CID158857915
Molecular FormulaC30H33F3N6O3
Molecular Weight582.63 g/mol
Exact Mass582.26
IUPAC Nametert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(C(F)(F)F)cnc3c2C(NC(=O)c2cnn(Cc4ccccc4)c2)=CC3)C1
InChIInChI=1S/C30H33F3N6O3/c1-29(2,3)42-28(41)36-21-10-7-13-38(18-21)26-22(30(31,32)33)15-34-23-11-12-24(25(23)26)37-27(40)20-14-35-39(17-20)16-19-8-5-4-6-9-19/h4-6,8-9,12,14-15,17,21H,7,10-11,13,16,18H2,1-3H3,(H,36,41)(H,37,40)/t21-/m1/s1
InChIKeySVTLBVWCDNZUJP-OAQYLSRUSA-N
XLogP5.17
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)piperidine-1-carboxylate
CID 5309075
tert-butyl 4-[4-({[3-(4-methylpiperazino)propyl]amino}carbonyl)-1-phenyl-1H-pyrazol-5-yl]tetrahydro-1(2H)-pyridinecarboxylate
CID 16024218
tert-butyl 4-[4-({[2-(4-benzylpiperidino)ethyl]amino}carbonyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]tetrahydro-1(2H)-pyridinecarboxylate
CID 16023955
Tert-butyl 4-[1-(2,4-difluorophenyl)-4-{[(4-methylphenyl)methyl]carbamoyl}-1H-pyrazol-5-YL]piperidine-1-carboxylate
CID 16023980
Tert-butyl 4-{4-[(1-benzylpiperidin-4-YL)carbamoyl]-1-(2,4-difluorophenyl)-1H-pyrazol-5-YL}piperidine-1-carboxylate
CID 16024012
Tert-butyl 4-[1-(2,4-dimethylphenyl)-4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 16024169
Tert-butyl 4-[1-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 16024170
tert-butyl 4-(1-(3-methylphenyl)-4-{[(pyridin-2-ylmethyl)amino]carbonyl}-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 16024214
Tert-butyl 4-{4-[(1-benzylpiperidin-4-YL)carbamoyl]-1-(3-fluorophenyl)-1H-pyrazol-5-YL}piperidine-1-carboxylate
CID 16024258
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-(2-methylpyrazol-3-yl)pyridine-3-carboxamide
CID 155517747
ethyl (3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]piperidine-1-carboxylate
CID 91937355
US10344025, Example 110
CID 118646683

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate (CID 158857915) is tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(C(F)(F)F)cnc3c2C(NC(=O)c2cnn(Cc4ccccc4)c2)=CC3)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is SVTLBVWCDNZUJP-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H33F3N6O3/c1-29(2,3)42-28(41)36-21-10-7-13-38(18-21)26-22(30(31,32)33)15-34-23-11-12-24(25(23)26)37-27(40)20-14-35-39(17-20)16-19-8-5-4-6-9-19/h4-6,8-9,12,14-15,17,21H,7,10-11,13,16,18H2,1-3H3,(H,36,41)(H,37,40)/t21-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 582.63 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 158857915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).