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

C27H33FN6O2 — CID 67091958

IUPAC1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)C1CCN(C(=O)Cn2nc(-c3ccncc3)cc2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H33FN6O2/c1-19(2)30-27(36)32(3)23-10-14-33(15-11-23)26(35)18-34-24(16-20-4-6-22(28)7-5-20)17-25(31-34)21-8-12-29-13-9-21/h4-9,12-13,17,19,23H,10-11,14-16,18H2,1-3H3,(H,30,36)
InChIKeyLUFOYTOZKPOQSB-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.72
Rot. Bonds7

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

1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea (PubChem CID 67091958) has the molecular formula C27H33FN6O2 and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea
PubChem CID67091958
Molecular FormulaC27H33FN6O2
Molecular Weight492.60 g/mol
Exact Mass492.26
IUPAC Name1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)C1CCN(C(=O)Cn2nc(-c3ccncc3)cc2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H33FN6O2/c1-19(2)30-27(36)32(3)23-10-14-33(15-11-23)26(35)18-34-24(16-20-4-6-22(28)7-5-20)17-25(31-34)21-8-12-29-13-9-21/h4-9,12-13,17,19,23H,10-11,14-16,18H2,1-3H3,(H,30,36)
InChIKeyLUFOYTOZKPOQSB-UHFFFAOYSA-N
XLogP3.72
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea?
The IUPAC name of 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea (CID 67091958) is 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea.
What is the SMILES notation for 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea?
The canonical SMILES for 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea is CC(C)NC(=O)N(C)C1CCN(C(=O)Cn2nc(-c3ccncc3)cc2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea?
The InChIKey is LUFOYTOZKPOQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O2/c1-19(2)30-27(36)32(3)23-10-14-33(15-11-23)26(35)18-34-24(16-20-4-6-22(28)7-5-20)17-25(31-34)21-8-12-29-13-9-21/h4-9,12-13,17,19,23H,10-11,14-16,18H2,1-3H3,(H,30,36).
What are the key properties of 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea?
1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea has a molecular weight of 492.60 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 67091958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).