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

C22H29N5O4 — CID 154616756

IUPAC[(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
SMILESCOc1ccc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCC4(C)C)C3)[nH]n2)cn1
InChIInChI=1S/C22H29N5O4/c1-22(2)8-9-27(22)21(29)31-16-6-5-15(11-16)17-12-18(26-25-17)24-19(28)10-14-4-7-20(30-3)23-13-14/h4,7,12-13,15-16H,5-6,8-11H2,1-3H3,(H2,24,25,26,28)/t15-,16+/m0/s1
InChIKeyNIOMHCDHWWSVMY-JKSUJKDBSA-N
MW427.51 g/mol
LogP3.25
Rot. Bonds6

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

[(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate (PubChem CID 154616756) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
PubChem CID154616756
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name[(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
SMILESCOc1ccc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCC4(C)C)C3)[nH]n2)cn1
InChIInChI=1S/C22H29N5O4/c1-22(2)8-9-27(22)21(29)31-16-6-5-15(11-16)17-12-18(26-25-17)24-19(28)10-14-4-7-20(30-3)23-13-14/h4,7,12-13,15-16H,5-6,8-11H2,1-3H3,(H2,24,25,26,28)/t15-,16+/m0/s1
InChIKeyNIOMHCDHWWSVMY-JKSUJKDBSA-N
XLogP3.25
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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] 2,2-dimethylazetidine-1-carboxylate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate (CID 154616756) is [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate is COc1ccc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCC4(C)C)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] 2,2-dimethylazetidine-1-carboxylate?
The InChIKey is NIOMHCDHWWSVMY-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-22(2)8-9-27(22)21(29)31-16-6-5-15(11-16)17-12-18(26-25-17)24-19(28)10-14-4-7-20(30-3)23-13-14/h4,7,12-13,15-16H,5-6,8-11H2,1-3H3,(H2,24,25,26,28)/t15-,16+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate?
[(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate has a molecular weight of 427.51 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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] 2,2-dimethylazetidine-1-carboxylate is sourced from PubChem (CID 154616756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).