[(1S,3R)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxycyclohexyl)carbamate

C23H31N5O5 — CID 154616638

IUPAC[(1S,3R)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxycyclohexyl)carbamate
SMILESCOc1ccc(CC(=O)Nc2cc([C@@H]3CC[C@H](OC(=O)NC4CCC(O)CC4)C3)[nH]n2)cn1
InChIInChI=1S/C23H31N5O5/c1-32-22-9-2-14(13-24-22)10-21(30)26-20-12-19(27-28-20)15-3-8-18(11-15)33-23(31)25-16-4-6-17(29)7-5-16/h2,9,12-13,15-18,29H,3-8,10-11H2,1H3,(H,25,31)(H2,26,27,28,30)/t15-,16?,17?,18+/m1/s1
InChIKeyUHOXKVIMEROOGG-CPFNUKBASA-N
MW457.53 g/mol
LogP2.66
Rot. Bonds7

About [(1S,3R)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxycyclohexyl)carbamate

[(1S,3R)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxycyclohexyl)carbamate (PubChem CID 154616638) has the molecular formula C23H31N5O5 and a molecular weight of 457.53 g/mol. Its IUPAC name is [(1S,3R)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxycyclohexyl)carbamate.

Molecular Properties

Compound Name[(1S,3R)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxycyclohexyl)carbamate
PubChem CID154616638
Molecular FormulaC23H31N5O5
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC Name[(1S,3R)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxycyclohexyl)carbamate
SMILESCOc1ccc(CC(=O)Nc2cc([C@@H]3CC[C@H](OC(=O)NC4CCC(O)CC4)C3)[nH]n2)cn1
InChIInChI=1S/C23H31N5O5/c1-32-22-9-2-14(13-24-22)10-21(30)26-20-12-19(27-28-20)15-3-8-18(11-15)33-23(31)25-16-4-6-17(29)7-5-16/h2,9,12-13,15-18,29H,3-8,10-11H2,1H3,(H,25,31)(H2,26,27,28,30)/t15-,16?,17?,18+/m1/s1
InChIKeyUHOXKVIMEROOGG-CPFNUKBASA-N
XLogP2.66
TPSA138.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxycyclohexyl)carbamate?
The IUPAC name of [(1S,3R)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxycyclohexyl)carbamate (CID 154616638) is [(1S,3R)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxycyclohexyl)carbamate.
What is the SMILES notation for [(1S,3R)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxycyclohexyl)carbamate?
The canonical SMILES for [(1S,3R)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxycyclohexyl)carbamate is COc1ccc(CC(=O)Nc2cc([C@@H]3CC[C@H](OC(=O)NC4CCC(O)CC4)C3)[nH]n2)cn1.
What is the InChIKey of [(1S,3R)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxycyclohexyl)carbamate?
The InChIKey is UHOXKVIMEROOGG-CPFNUKBASA-N. The full InChI is InChI=1S/C23H31N5O5/c1-32-22-9-2-14(13-24-22)10-21(30)26-20-12-19(27-28-20)15-3-8-18(11-15)33-23(31)25-16-4-6-17(29)7-5-16/h2,9,12-13,15-18,29H,3-8,10-11H2,1H3,(H,25,31)(H2,26,27,28,30)/t15-,16?,17?,18+/m1/s1.
What are the key properties of [(1S,3R)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxycyclohexyl)carbamate?
[(1S,3R)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxycyclohexyl)carbamate has a molecular weight of 457.53 g/mol, XLogP of 2.66, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxycyclohexyl)carbamate is sourced from PubChem (CID 154616638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).