benzyl 4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C22H24N4O3 — CID 67277934

IUPACbenzyl 4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESNC(=O)[C@@H]1CCC[C@@H](Nc2c(C(=O)OCc3ccccc3)cnc3[nH]ccc23)C1
InChIInChI=1S/C22H24N4O3/c23-20(27)15-7-4-8-16(11-15)26-19-17-9-10-24-21(17)25-12-18(19)22(28)29-13-14-5-2-1-3-6-14/h1-3,5-6,9-10,12,15-16H,4,7-8,11,13H2,(H2,23,27)(H2,24,25,26)/t15-,16-/m1/s1
InChIKeyYKYHENGREQURCD-HZPDHXFCSA-N
MW392.46 g/mol
LogP3.38
Rot. Bonds6

About benzyl 4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

benzyl 4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 67277934) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is benzyl 4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID67277934
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Namebenzyl 4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESNC(=O)[C@@H]1CCC[C@@H](Nc2c(C(=O)OCc3ccccc3)cnc3[nH]ccc23)C1
InChIInChI=1S/C22H24N4O3/c23-20(27)15-7-4-8-16(11-15)26-19-17-9-10-24-21(17)25-12-18(19)22(28)29-13-14-5-2-1-3-6-14/h1-3,5-6,9-10,12,15-16H,4,7-8,11,13H2,(H2,23,27)(H2,24,25,26)/t15-,16-/m1/s1
InChIKeyYKYHENGREQURCD-HZPDHXFCSA-N
XLogP3.38
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[[(1S,3S)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67277237
benzyl 4-[(4-methoxycarbonylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67278387
4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59291955
4-[[(1R,3R)-3-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59291978
ethyl 4-[[(1S,3S)-3-methylcyclopentyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 159438356
ethyl 4-[[(1R,3S)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1S,3S)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1R,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(1S,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 159835392
ethyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595375
ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624764
ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride
CID 163229869
4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 138595466
benzyl (3R)-3-[[5-(ethanimidoylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 155634536
4-(piperidin-3-ylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67518186

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of benzyl 4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 67277934) is benzyl 4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for benzyl 4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for benzyl 4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is NC(=O)[C@@H]1CCC[C@@H](Nc2c(C(=O)OCc3ccccc3)cnc3[nH]ccc23)C1.
What is the InChIKey of benzyl 4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is YKYHENGREQURCD-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H24N4O3/c23-20(27)15-7-4-8-16(11-15)26-19-17-9-10-24-21(17)25-12-18(19)22(28)29-13-14-5-2-1-3-6-14/h1-3,5-6,9-10,12,15-16H,4,7-8,11,13H2,(H2,23,27)(H2,24,25,26)/t15-,16-/m1/s1.
What are the key properties of benzyl 4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
benzyl 4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 67277934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).