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

C22H26N6O4 — CID 154616808

IUPAC[(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate
SMILESCOc1ccc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4C[C@@H](C#N)[C@@H]4C)C3)[nH]n2)cn1
InChIInChI=1S/C22H26N6O4/c1-13-16(10-23)12-28(13)22(30)32-17-5-4-15(8-17)18-9-19(27-26-18)25-20(29)7-14-3-6-21(31-2)24-11-14/h3,6,9,11,13,15-17H,4-5,7-8,12H2,1-2H3,(H2,25,26,27,29)/t13-,15-,16+,17+/m0/s1
InChIKeySDUBOUUIXINQQG-QMCVQRASSA-N
MW438.49 g/mol
LogP2.61
Rot. Bonds6

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

[(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate (PubChem CID 154616808) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate
PubChem CID154616808
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name[(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate
SMILESCOc1ccc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4C[C@@H](C#N)[C@@H]4C)C3)[nH]n2)cn1
InChIInChI=1S/C22H26N6O4/c1-13-16(10-23)12-28(13)22(30)32-17-5-4-15(8-17)18-9-19(27-26-18)25-20(29)7-14-3-6-21(31-2)24-11-14/h3,6,9,11,13,15-17H,4-5,7-8,12H2,1-2H3,(H2,25,26,27,29)/t13-,15-,16+,17+/m0/s1
InChIKeySDUBOUUIXINQQG-QMCVQRASSA-N
XLogP2.61
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate?
The IUPAC name of [(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) is [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate is COc1ccc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4C[C@@H](C#N)[C@@H]4C)C3)[nH]n2)cn1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate?
The InChIKey is SDUBOUUIXINQQG-QMCVQRASSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-13-16(10-23)12-28(13)22(30)32-17-5-4-15(8-17)18-9-19(27-26-18)25-20(29)7-14-3-6-21(31-2)24-11-14/h3,6,9,11,13,15-17H,4-5,7-8,12H2,1-2H3,(H2,25,26,27,29)/t13-,15-,16+,17+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate?
[(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate has a molecular weight of 438.49 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,3R)-3-cyano-2-methylazetidine-1-carboxylate is sourced from PubChem (CID 154616808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).