[(1R,3S)-3-[3-[[2-(6-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

C21H27N5O3 — CID 154616882

IUPAC[(1R,3S)-3-[3-[[2-(6-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCc1cccc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CC4)C3)[nH]n2)n1
InChIInChI=1S/C21H27N5O3/c1-13-4-3-5-15(22-13)11-19(27)23-18-12-17(25-26-18)14-6-7-16(10-14)29-20(28)24-21(2)8-9-21/h3-5,12,14,16H,6-11H2,1-2H3,(H,24,28)(H2,23,25,26,27)/t14-,16+/m0/s1
InChIKeyGWSBDHRUHXXDNQ-GOEBONIOSA-N
MW397.48 g/mol
LogP3.21
Rot. Bonds6

About [(1R,3S)-3-[3-[[2-(6-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

[(1R,3S)-3-[3-[[2-(6-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 154616882) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(6-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(6-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
PubChem CID154616882
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name[(1R,3S)-3-[3-[[2-(6-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCc1cccc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CC4)C3)[nH]n2)n1
InChIInChI=1S/C21H27N5O3/c1-13-4-3-5-15(22-13)11-19(27)23-18-12-17(25-26-18)14-6-7-16(10-14)29-20(28)24-21(2)8-9-21/h3-5,12,14,16H,6-11H2,1-2H3,(H,24,28)(H2,23,25,26,27)/t14-,16+/m0/s1
InChIKeyGWSBDHRUHXXDNQ-GOEBONIOSA-N
XLogP3.21
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(6-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(6-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 154616882) is [(1R,3S)-3-[3-[[2-(6-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(6-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(6-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is Cc1cccc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CC4)C3)[nH]n2)n1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(6-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is GWSBDHRUHXXDNQ-GOEBONIOSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-13-4-3-5-15(22-13)11-19(27)23-18-12-17(25-26-18)14-6-7-16(10-14)29-20(28)24-21(2)8-9-21/h3-5,12,14,16H,6-11H2,1-2H3,(H,24,28)(H2,23,25,26,27)/t14-,16+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(6-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
[(1R,3S)-3-[3-[[2-(6-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 397.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(6-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 154616882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).