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

C53H58Br2N12O4 — CID 158143435

IUPACN-[4-[(3R)-3-aminopiperidin-1-yl]-3-bromo-7H-cyclopenta[b]pyridin-5-yl]-1-benzylpyrazole-4-carboxamide;tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-bromo-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(Br)cnc3c2C(NC(=O)c2cnn(Cc4ccccc4)c2)=CC3)C1.N[C@@H]1CCCN(c2c(Br)cnc3c2C(NC(=O)c2cnn(Cc4ccccc4)c2)=CC3)C1
InChIInChI=1S/C29H33BrN6O3.C24H25BrN6O/c1-29(2,3)39-28(38)33-21-10-7-13-35(18-21)26-22(30)15-31-23-11-12-24(25(23)26)34-27(37)20-14-32-36(17-20)16-19-8-5-4-6-9-19;25-19-12-27-20-8-9-21(22(20)23(19)30-10-4-7-18(26)15-30)29-24(32)17-11-28-31(14-17)13-16-5-2-1-3-6-16/h4-6,8-9,12,14-15,17,21H,7,10-11,13,16,18H2,1-3H3,(H,33,38)(H,34,37);1-3,5-6,9,11-12,14,18H,4,7-8,10,13,15,26H2,(H,29,32)/t21-;18-/m11/s1
InChIKeyFUFNPASJJVVQGN-RSGWTJEYSA-N
MW1086.93 g/mol
LogP8.25
Rot. Bonds11

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

N-[4-[(3R)-3-aminopiperidin-1-yl]-3-bromo-7H-cyclopenta[b]pyridin-5-yl]-1-benzylpyrazole-4-carboxamide;tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-bromo-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate (PubChem CID 158143435) has the molecular formula C53H58Br2N12O4 and a molecular weight of 1086.93 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopiperidin-1-yl]-3-bromo-7H-cyclopenta[b]pyridin-5-yl]-1-benzylpyrazole-4-carboxamide;tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-bromo-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopiperidin-1-yl]-3-bromo-7H-cyclopenta[b]pyridin-5-yl]-1-benzylpyrazole-4-carboxamide;tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-bromo-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate
PubChem CID158143435
Molecular FormulaC53H58Br2N12O4
Molecular Weight1086.93 g/mol
Exact Mass1084.31
IUPAC NameN-[4-[(3R)-3-aminopiperidin-1-yl]-3-bromo-7H-cyclopenta[b]pyridin-5-yl]-1-benzylpyrazole-4-carboxamide;tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-bromo-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(Br)cnc3c2C(NC(=O)c2cnn(Cc4ccccc4)c2)=CC3)C1.N[C@@H]1CCCN(c2c(Br)cnc3c2C(NC(=O)c2cnn(Cc4ccccc4)c2)=CC3)C1
InChIInChI=1S/C29H33BrN6O3.C24H25BrN6O/c1-29(2,3)39-28(38)33-21-10-7-13-35(18-21)26-22(30)15-31-23-11-12-24(25(23)26)34-27(37)20-14-32-36(17-20)16-19-8-5-4-6-9-19;25-19-12-27-20-8-9-21(22(20)23(19)30-10-4-7-18(26)15-30)29-24(32)17-11-28-31(14-17)13-16-5-2-1-3-6-16/h4-6,8-9,12,14-15,17,21H,7,10-11,13,16,18H2,1-3H3,(H,33,38)(H,34,37);1-3,5-6,9,11-12,14,18H,4,7-8,10,13,15,26H2,(H,29,32)/t21-;18-/m11/s1
InChIKeyFUFNPASJJVVQGN-RSGWTJEYSA-N
XLogP8.25
TPSA190.45 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.93
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-[4-[(3R)-3-aminopiperidin-1-yl]-3-bromo-7H-cyclopenta[b]pyridin-5-yl]-1-benzylpyrazole-4-carboxamide;tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-bromo-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

N-[4-[(3R)-3-aminopiperidin-1-yl]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-5-yl]-1-benzylpyrazole-4-carboxamide;tert-butyl N-[(3R)-1-[5-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
CID 158857912
6-bromo-4-[[(3R,4R)-3-ethyl-1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 157989141
6-Bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl 4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpiperidine-1-carboxylate
CID 158073369
N-[4-[(3R)-3-aminopiperidin-1-yl]-3-bromo-7H-cyclopenta[b]pyridin-5-yl]-1-benzylpyrazole-4-carboxamide
CID 158143436
6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate
CID 158159297
tert-butyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-ethylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
CID 158271743
tert-butyl N-[[(1S,3R)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate;tert-butyl N-[[(1S,3S)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate
CID 159138005
6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate
CID 159144230
tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[[3-carbamoyl-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-3-ethylpiperidine-1-carboxylate
CID 159818683
6-bromo-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl N-[(3S)-1-[3-carbamoyl-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 161007377
1-(5-bromo-2-pyridinyl)cyclopropan-1-amine;tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(5-methyl-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;bis(carbon dioxide)
CID 165027223
1-(5-bromo-2-pyridinyl)cyclopropan-1-amine;tert-butyl N-[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamate;tert-butyl N-[1-(5-bromo-2-pyridinyl)cyclopropyl]-N-methylcarbamate;tert-butyl N-methyl-N-[1-(5-methyl-2-pyridinyl)cyclopropyl]carbamate;tert-butyl 3-[methyl-[1-(5-methyl-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[methyl-(1-pyridin-2-ylcyclopropyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tetrakis(carbon dioxide);N-methyl-1-(5-methyl-2-pyridinyl)cyclopropan-1-amine
CID 165084761

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-3-bromo-7H-cyclopenta[b]pyridin-5-yl]-1-benzylpyrazole-4-carboxamide;tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-bromo-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-3-bromo-7H-cyclopenta[b]pyridin-5-yl]-1-benzylpyrazole-4-carboxamide;tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-bromo-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate (CID 158143435) is N-[4-[(3R)-3-aminopiperidin-1-yl]-3-bromo-7H-cyclopenta[b]pyridin-5-yl]-1-benzylpyrazole-4-carboxamide;tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-bromo-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for N-[4-[(3R)-3-aminopiperidin-1-yl]-3-bromo-7H-cyclopenta[b]pyridin-5-yl]-1-benzylpyrazole-4-carboxamide;tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-bromo-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for N-[4-[(3R)-3-aminopiperidin-1-yl]-3-bromo-7H-cyclopenta[b]pyridin-5-yl]-1-benzylpyrazole-4-carboxamide;tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-bromo-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(Br)cnc3c2C(NC(=O)c2cnn(Cc4ccccc4)c2)=CC3)C1.N[C@@H]1CCCN(c2c(Br)cnc3c2C(NC(=O)c2cnn(Cc4ccccc4)c2)=CC3)C1.
What is the InChIKey of N-[4-[(3R)-3-aminopiperidin-1-yl]-3-bromo-7H-cyclopenta[b]pyridin-5-yl]-1-benzylpyrazole-4-carboxamide;tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-bromo-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is FUFNPASJJVVQGN-RSGWTJEYSA-N. The full InChI is InChI=1S/C29H33BrN6O3.C24H25BrN6O/c1-29(2,3)39-28(38)33-21-10-7-13-35(18-21)26-22(30)15-31-23-11-12-24(25(23)26)34-27(37)20-14-32-36(17-20)16-19-8-5-4-6-9-19;25-19-12-27-20-8-9-21(22(20)23(19)30-10-4-7-18(26)15-30)29-24(32)17-11-28-31(14-17)13-16-5-2-1-3-6-16/h4-6,8-9,12,14-15,17,21H,7,10-11,13,16,18H2,1-3H3,(H,33,38)(H,34,37);1-3,5-6,9,11-12,14,18H,4,7-8,10,13,15,26H2,(H,29,32)/t21-;18-/m11/s1.
What are the key properties of N-[4-[(3R)-3-aminopiperidin-1-yl]-3-bromo-7H-cyclopenta[b]pyridin-5-yl]-1-benzylpyrazole-4-carboxamide;tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-bromo-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate?
N-[4-[(3R)-3-aminopiperidin-1-yl]-3-bromo-7H-cyclopenta[b]pyridin-5-yl]-1-benzylpyrazole-4-carboxamide;tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-bromo-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 1086.93 g/mol, XLogP of 8.25, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-aminopiperidin-1-yl]-3-bromo-7H-cyclopenta[b]pyridin-5-yl]-1-benzylpyrazole-4-carboxamide;tert-butyl N-[(3R)-1-[5-[(1-benzylpyrazole-4-carbonyl)amino]-3-bromo-7H-cyclopenta[b]pyridin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 158143435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).