1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

C25H28ClFN6O2 — CID 10006115

IUPAC1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccnc(NC3CCCC3)n2)CC1
InChIInChI=1S/C25H28ClFN6O2/c26-16-5-6-18(19(27)13-16)24-22(20-7-10-28-25(30-20)29-17-3-1-2-4-17)23(31-32-24)15-8-11-33(12-9-15)21(35)14-34/h5-7,10,13,15,17,34H,1-4,8-9,11-12,14H2,(H,31,32)(H,28,29,30)
InChIKeyPAWOFIKIELYQOE-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.38
Rot. Bonds6

About 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 10006115) has the molecular formula C25H28ClFN6O2 and a molecular weight of 498.99 g/mol. Its IUPAC name is 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID10006115
Molecular FormulaC25H28ClFN6O2
Molecular Weight498.99 g/mol
Exact Mass498.19
IUPAC Name1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccnc(NC3CCCC3)n2)CC1
InChIInChI=1S/C25H28ClFN6O2/c26-16-5-6-18(19(27)13-16)24-22(20-7-10-28-25(30-20)29-17-3-1-2-4-17)23(31-32-24)15-8-11-33(12-9-15)21(35)14-34/h5-7,10,13,15,17,34H,1-4,8-9,11-12,14H2,(H,31,32)(H,28,29,30)
InChIKeyPAWOFIKIELYQOE-UHFFFAOYSA-N
XLogP4.38
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (CID 10006115) is 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccnc(NC3CCCC3)n2)CC1.
What is the InChIKey of 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is PAWOFIKIELYQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN6O2/c26-16-5-6-18(19(27)13-16)24-22(20-7-10-28-25(30-20)29-17-3-1-2-4-17)23(31-32-24)15-8-11-33(12-9-15)21(35)14-34/h5-7,10,13,15,17,34H,1-4,8-9,11-12,14H2,(H,31,32)(H,28,29,30).
What are the key properties of 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 498.99 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 10006115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).