[1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate

C30H31ClN8O4 — CID 57404496

IUPAC[1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c2cc(C(=O)N(C)C)cc(Cl)n2)cc2cn[nH]c12
InChIInChI=1S/C30H31ClN8O4/c1-17-11-18(12-20-16-33-36-26(17)20)13-24(22-14-19(15-25(31)34-22)28(40)37(2)3)43-30(42)38-9-6-21(7-10-38)39-23-5-4-8-32-27(23)35-29(39)41/h4-5,8,11-12,14-16,21,24H,6-7,9-10,13H2,1-3H3,(H,33,36)(H,32,35,41)
InChIKeyCUCSRSSYJJNZFT-UHFFFAOYSA-N
MW603.08 g/mol
LogP4.42
Rot. Bonds6

About [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate

[1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate (PubChem CID 57404496) has the molecular formula C30H31ClN8O4 and a molecular weight of 603.08 g/mol. Its IUPAC name is [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
PubChem CID57404496
Molecular FormulaC30H31ClN8O4
Molecular Weight603.08 g/mol
Exact Mass602.22
IUPAC Name[1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c2cc(C(=O)N(C)C)cc(Cl)n2)cc2cn[nH]c12
InChIInChI=1S/C30H31ClN8O4/c1-17-11-18(12-20-16-33-36-26(17)20)13-24(22-14-19(15-25(31)34-22)28(40)37(2)3)43-30(42)38-9-6-21(7-10-38)39-23-5-4-8-32-27(23)35-29(39)41/h4-5,8,11-12,14-16,21,24H,6-7,9-10,13H2,1-3H3,(H,33,36)(H,32,35,41)
InChIKeyCUCSRSSYJJNZFT-UHFFFAOYSA-N
XLogP4.42
TPSA142.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.08
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidine-1-carbonyl)-2-pyridinyl]ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 11308069
[1-(4-formyl-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 11364682
[(1R)-1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
CID 57404529
[1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 70683493
[1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
CID 70685595
[1-[4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 70691910
Tert-butyl 2-[7-chloro-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate
CID 118173527
tert-butyl (2R)-2-[7-chloro-1-[4-[[4-(trifluoromethyl)pyridin-2-yl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate
CID 118173529
1-[(5-Chloro-pyridin-2-ylcarbamoyl)-methyl]-3-(1-isopropyl-piperidin-4-ylcarbamoyl)-1H-indazole-5-carboxylic acid methyl ester
CID 11443666
ethyl 6-[2-[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate
CID 137430459
ethyl 4-[2-[[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]amino]-2-oxoethyl]benzoate
CID 137430651
6-[[3-[(4-chlorophenyl)-methoxymethyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-methyl-1H-indazole-7-carboxamide
CID 175571154

Frequently Asked Questions

What is the IUPAC name of [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
The IUPAC name of [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate (CID 57404496) is [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c2cc(C(=O)N(C)C)cc(Cl)n2)cc2cn[nH]c12.
What is the InChIKey of [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
The InChIKey is CUCSRSSYJJNZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN8O4/c1-17-11-18(12-20-16-33-36-26(17)20)13-24(22-14-19(15-25(31)34-22)28(40)37(2)3)43-30(42)38-9-6-21(7-10-38)39-23-5-4-8-32-27(23)35-29(39)41/h4-5,8,11-12,14-16,21,24H,6-7,9-10,13H2,1-3H3,(H,33,36)(H,32,35,41).
What are the key properties of [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
[1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate has a molecular weight of 603.08 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 57404496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).