[(1R,3S)-3-[3-[[2-(3-chloro-4-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

C21H26ClN5O3 — CID 154616585

IUPAC[(1R,3S)-3-[3-[[2-(3-chloro-4-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCc1ccnc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CC4)C3)[nH]n2)c1Cl
InChIInChI=1S/C21H26ClN5O3/c1-12-5-8-23-16(19(12)22)11-18(28)24-17-10-15(26-27-17)13-3-4-14(9-13)30-20(29)25-21(2)6-7-21/h5,8,10,13-14H,3-4,6-7,9,11H2,1-2H3,(H,25,29)(H2,24,26,27,28)/t13-,14+/m0/s1
InChIKeyKAXAUUIPLKQYOP-UONOGXRCSA-N
MW431.92 g/mol
LogP3.86
Rot. Bonds6

About [(1R,3S)-3-[3-[[2-(3-chloro-4-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

[(1R,3S)-3-[3-[[2-(3-chloro-4-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 154616585) has the molecular formula C21H26ClN5O3 and a molecular weight of 431.92 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(3-chloro-4-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(3-chloro-4-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
PubChem CID154616585
Molecular FormulaC21H26ClN5O3
Molecular Weight431.92 g/mol
Exact Mass431.17
IUPAC Name[(1R,3S)-3-[3-[[2-(3-chloro-4-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCc1ccnc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CC4)C3)[nH]n2)c1Cl
InChIInChI=1S/C21H26ClN5O3/c1-12-5-8-23-16(19(12)22)11-18(28)24-17-10-15(26-27-17)13-3-4-14(9-13)30-20(29)25-21(2)6-7-21/h5,8,10,13-14H,3-4,6-7,9,11H2,1-2H3,(H,25,29)(H2,24,26,27,28)/t13-,14+/m0/s1
InChIKeyKAXAUUIPLKQYOP-UONOGXRCSA-N
XLogP3.86
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,3S)-3-[3-[[2-(5-methylpyrazin-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 154616562
[(1R,3S)-3-[3-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 154616670
[(1R,3S)-3-[3-[[2-(6-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 154616882
[(1R,3S)-3-[3-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 154616684
[3-[3-[[2-(2-cyclopropyl-1,3-oxazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 155025446
[(1S,3S)-3-[3-[[2-[2-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 167143753
[(1R,3R)-3-[3-[[2-[2-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 167143762
[(1R,3S)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclobutyl)carbamate
CID 154616677
[(1S,4R)-4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cycloheptyl] N-(1-methylcyclopropyl)carbamate
CID 164879606
[(1R,3S)-3-[3-[[(1S,2S)-2-acetylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclobutyl)carbamate
CID 170073903
[(1S,3R)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxy-4-methylcyclohexyl)carbamate
CID 154616531
[3-[3-[[2-(3-fluoro-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 155025584

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(3-chloro-4-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(3-chloro-4-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 154616585) is [(1R,3S)-3-[3-[[2-(3-chloro-4-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-(3-chloro-4-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(3-chloro-4-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is Cc1ccnc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CC4)C3)[nH]n2)c1Cl.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(3-chloro-4-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is KAXAUUIPLKQYOP-UONOGXRCSA-N. The full InChI is InChI=1S/C21H26ClN5O3/c1-12-5-8-23-16(19(12)22)11-18(28)24-17-10-15(26-27-17)13-3-4-14(9-13)30-20(29)25-21(2)6-7-21/h5,8,10,13-14H,3-4,6-7,9,11H2,1-2H3,(H,25,29)(H2,24,26,27,28)/t13-,14+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(3-chloro-4-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
[(1R,3S)-3-[3-[[2-(3-chloro-4-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 431.92 g/mol, XLogP of 3.86, 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-(3-chloro-4-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 154616585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).