[(3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl (2S,3S)-2,3-dimethylazetidine-1-carboxylate

C23H31N5O4 — CID 154664654

IUPAC[(3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl (2S,3S)-2,3-dimethylazetidine-1-carboxylate
SMILESCOc1ccc(CC(=O)Nc2cc([C@H]3CCC(COC(=O)N4C[C@H](C)[C@@H]4C)C3)[nH]n2)cn1
InChIInChI=1S/C23H31N5O4/c1-14-12-28(15(14)2)23(30)32-13-17-4-6-18(8-17)19-10-20(27-26-19)25-21(29)9-16-5-7-22(31-3)24-11-16/h5,7,10-11,14-15,17-18H,4,6,8-9,12-13H2,1-3H3,(H2,25,26,27,29)/t14-,15-,17?,18-/m0/s1
InChIKeyVXBDJHXNPSZAKS-CRLBUYFWSA-N
MW441.53 g/mol
LogP3.36
Rot. Bonds7

About [(3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl (2S,3S)-2,3-dimethylazetidine-1-carboxylate

[(3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl (2S,3S)-2,3-dimethylazetidine-1-carboxylate (PubChem CID 154664654) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is [(3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl (2S,3S)-2,3-dimethylazetidine-1-carboxylate.

Molecular Properties

Compound Name[(3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl (2S,3S)-2,3-dimethylazetidine-1-carboxylate
PubChem CID154664654
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Name[(3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl (2S,3S)-2,3-dimethylazetidine-1-carboxylate
SMILESCOc1ccc(CC(=O)Nc2cc([C@H]3CCC(COC(=O)N4C[C@H](C)[C@@H]4C)C3)[nH]n2)cn1
InChIInChI=1S/C23H31N5O4/c1-14-12-28(15(14)2)23(30)32-13-17-4-6-18(8-17)19-10-20(27-26-19)25-21(29)9-16-5-7-22(31-3)24-11-16/h5,7,10-11,14-15,17-18H,4,6,8-9,12-13H2,1-3H3,(H2,25,26,27,29)/t14-,15-,17?,18-/m0/s1
InChIKeyVXBDJHXNPSZAKS-CRLBUYFWSA-N
XLogP3.36
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

propyl N-[(1S,3R)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
CID 169079558
[3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate
CID 155025557
[(1R,3S)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-3-methoxy-2-methylazetidine-1-carboxylate
CID 155041079
2-(2-methoxy-4-pyridinyl)-N-[5-[(1S,3R)-3-methylcyclopentyl]-1H-pyrazol-3-yl]acetamide
CID 163996712
[(1R,3S)-3-[3-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl N-tert-butylcarbamate
CID 155040283
2-(4-aminophenyl)-N-(5-cyclopentyl-1H-pyrazol-3-yl)acetamide
CID 18423577
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-phenoxyphenyl)acetamide
CID 22176647
2-[1-(2-aminoethyl)-2-(4-methoxyphenyl)-4-oxoquinolin-6-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide
CID 10182873
N-[(6-methoxy-3-pyridinyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 42930455
(3-hydroxycyclobutyl)methyl-[(1S,3R)-3-[3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid
CID 155025458
2-(2-methoxy-4-pyridinyl)-N-[5-[(2S)-oxolan-2-yl]-1H-pyrazol-3-yl]acetamide
CID 170160025
ethyl N-[(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
CID 169079582

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl (2S,3S)-2,3-dimethylazetidine-1-carboxylate?
The IUPAC name of [(3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl (2S,3S)-2,3-dimethylazetidine-1-carboxylate (CID 154664654) is [(3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl (2S,3S)-2,3-dimethylazetidine-1-carboxylate.
What is the SMILES notation for [(3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl (2S,3S)-2,3-dimethylazetidine-1-carboxylate?
The canonical SMILES for [(3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl (2S,3S)-2,3-dimethylazetidine-1-carboxylate is COc1ccc(CC(=O)Nc2cc([C@H]3CCC(COC(=O)N4C[C@H](C)[C@@H]4C)C3)[nH]n2)cn1.
What is the InChIKey of [(3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl (2S,3S)-2,3-dimethylazetidine-1-carboxylate?
The InChIKey is VXBDJHXNPSZAKS-CRLBUYFWSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-14-12-28(15(14)2)23(30)32-13-17-4-6-18(8-17)19-10-20(27-26-19)25-21(29)9-16-5-7-22(31-3)24-11-16/h5,7,10-11,14-15,17-18H,4,6,8-9,12-13H2,1-3H3,(H2,25,26,27,29)/t14-,15-,17?,18-/m0/s1.
What are the key properties of [(3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl (2S,3S)-2,3-dimethylazetidine-1-carboxylate?
[(3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl (2S,3S)-2,3-dimethylazetidine-1-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl (2S,3S)-2,3-dimethylazetidine-1-carboxylate is sourced from PubChem (CID 154664654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).