2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H27F2N5O3 — CID 136970143

IUPAC2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5F)cc4)nn32)CC1
InChIInChI=1S/C27H27F2N5O3/c1-2-23(35)33-13-10-16(11-14-33)21-9-12-31-27-24(26(30)36)25(32-34(21)27)17-3-6-19(7-4-17)37-22-8-5-18(28)15-20(22)29/h2-8,15-16,21,31H,1,9-14H2,(H2,30,36)
InChIKeyDFUIAUMNSYRTOL-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.50
Rot. Bonds6

About 2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136970143) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136970143
Molecular FormulaC27H27F2N5O3
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Name2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5F)cc4)nn32)CC1
InChIInChI=1S/C27H27F2N5O3/c1-2-23(35)33-13-10-16(11-14-33)21-9-12-31-27-24(26(30)36)25(32-34(21)27)17-3-6-19(7-4-17)37-22-8-5-18(28)15-20(22)29/h2-8,15-16,21,31H,1,9-14H2,(H2,30,36)
InChIKeyDFUIAUMNSYRTOL-UHFFFAOYSA-N
XLogP4.50
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136970143) is 2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5F)cc4)nn32)CC1.
What is the InChIKey of 2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DFUIAUMNSYRTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3/c1-2-23(35)33-13-10-16(11-14-33)21-9-12-31-27-24(26(30)36)25(32-34(21)27)17-3-6-19(7-4-17)37-22-8-5-18(28)15-20(22)29/h2-8,15-16,21,31H,1,9-14H2,(H2,30,36).
What are the key properties of 2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136970143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).