propan-2-yl N-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-N-methylcarbamate

C27H32FN5O3 — CID 23649071

IUPACpropan-2-yl N-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-N-methylcarbamate
SMILESCC(C)OC(=O)N(C)C1CCN(C(=O)Cn2nc(-c3ccncc3)cc2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H32FN5O3/c1-19(2)36-27(35)31(3)23-10-14-32(15-11-23)26(34)18-33-24(16-20-4-6-22(28)7-5-20)17-25(30-33)21-8-12-29-13-9-21/h4-9,12-13,17,19,23H,10-11,14-16,18H2,1-3H3
InChIKeyKLBUUWSUSVKREQ-UHFFFAOYSA-N
MW493.58 g/mol
LogP4.14
Rot. Bonds7

About propan-2-yl N-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-N-methylcarbamate

propan-2-yl N-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 23649071) has the molecular formula C27H32FN5O3 and a molecular weight of 493.58 g/mol. Its IUPAC name is propan-2-yl N-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Namepropan-2-yl N-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-N-methylcarbamate
PubChem CID23649071
Molecular FormulaC27H32FN5O3
Molecular Weight493.58 g/mol
Exact Mass493.25
IUPAC Namepropan-2-yl N-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-N-methylcarbamate
SMILESCC(C)OC(=O)N(C)C1CCN(C(=O)Cn2nc(-c3ccncc3)cc2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H32FN5O3/c1-19(2)36-27(35)31(3)23-10-14-32(15-11-23)26(34)18-33-24(16-20-4-6-22(28)7-5-20)17-25(30-33)21-8-12-29-13-9-21/h4-9,12-13,17,19,23H,10-11,14-16,18H2,1-3H3
InChIKeyKLBUUWSUSVKREQ-UHFFFAOYSA-N
XLogP4.14
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of propan-2-yl N-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-N-methylcarbamate (CID 23649071) is propan-2-yl N-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for propan-2-yl N-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for propan-2-yl N-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-N-methylcarbamate is CC(C)OC(=O)N(C)C1CCN(C(=O)Cn2nc(-c3ccncc3)cc2Cc2ccc(F)cc2)CC1.
What is the InChIKey of propan-2-yl N-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is KLBUUWSUSVKREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O3/c1-19(2)36-27(35)31(3)23-10-14-32(15-11-23)26(34)18-33-24(16-20-4-6-22(28)7-5-20)17-25(30-33)21-8-12-29-13-9-21/h4-9,12-13,17,19,23H,10-11,14-16,18H2,1-3H3.
What are the key properties of propan-2-yl N-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-N-methylcarbamate?
propan-2-yl N-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 493.58 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 23649071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).