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

C21H27N5O4 — CID 154616684

IUPAC[(1R,3S)-3-[3-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCOc1ccc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CC4)C3)[nH]n2)nc1
InChIInChI=1S/C21H27N5O4/c1-21(7-8-21)24-20(28)30-15-5-3-13(9-15)17-11-18(26-25-17)23-19(27)10-14-4-6-16(29-2)12-22-14/h4,6,11-13,15H,3,5,7-10H2,1-2H3,(H,24,28)(H2,23,25,26,27)/t13-,15+/m0/s1
InChIKeyOXBOZUIGUJZGEF-DZGCQCFKSA-N
MW413.48 g/mol
LogP2.91
Rot. Bonds7

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

[(1R,3S)-3-[3-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 154616684) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
PubChem CID154616684
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name[(1R,3S)-3-[3-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCOc1ccc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CC4)C3)[nH]n2)nc1
InChIInChI=1S/C21H27N5O4/c1-21(7-8-21)24-20(28)30-15-5-3-13(9-15)17-11-18(26-25-17)23-19(27)10-14-4-6-16(29-2)12-22-14/h4,6,11-13,15H,3,5,7-10H2,1-2H3,(H,24,28)(H2,23,25,26,27)/t13-,15+/m0/s1
InChIKeyOXBOZUIGUJZGEF-DZGCQCFKSA-N
XLogP2.91
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,3R)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
CID 154616438
[(1S,3R)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxycyclohexyl)carbamate
CID 154616638
[(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
CID 154616756
[(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate
CID 154616808
[(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[2-(hydroxymethyl)butyl]carbamate
CID 155040611
[(1R,3S)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 154616797
US11014911, Example 21
CID 155040820
US11014911, Example 19
CID 155041023
US11014911, Example 433
CID 162369326
US11014911, Example 186
CID 162369201
US11014911, Example 554
CID 162369381
N-(5-cyclohexyl-1H-pyrazol-3-yl)-2-(3-methoxy-2-pyridinyl)acetamide
CID 137980106

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 154616684) is [(1R,3S)-3-[3-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is COc1ccc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CC4)C3)[nH]n2)nc1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is OXBOZUIGUJZGEF-DZGCQCFKSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-21(7-8-21)24-20(28)30-15-5-3-13(9-15)17-11-18(26-25-17)23-19(27)10-14-4-6-16(29-2)12-22-14/h4,6,11-13,15H,3,5,7-10H2,1-2H3,(H,24,28)(H2,23,25,26,27)/t13-,15+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
[(1R,3S)-3-[3-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 413.48 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 154616684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).