1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide

C25H22F2N6O2 — CID 91754728

IUPAC1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide
SMILESCNc1ncnc2ccc(C#CCNC(=O)c3c(C)n(C)n(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C25H22F2N6O2/c1-15-22(25(35)33(32(15)3)13-17-6-8-19(26)20(27)12-17)24(34)29-10-4-5-16-7-9-21-18(11-16)23(28-2)31-14-30-21/h6-9,11-12,14H,10,13H2,1-3H3,(H,29,34)(H,28,30,31)
InChIKeyZTXDZSKSYZQYDW-UHFFFAOYSA-N
MW476.49 g/mol
LogP2.59
Rot. Bonds5

About 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide

1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide (PubChem CID 91754728) has the molecular formula C25H22F2N6O2 and a molecular weight of 476.49 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide
PubChem CID91754728
Molecular FormulaC25H22F2N6O2
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide
SMILESCNc1ncnc2ccc(C#CCNC(=O)c3c(C)n(C)n(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C25H22F2N6O2/c1-15-22(25(35)33(32(15)3)13-17-6-8-19(26)20(27)12-17)24(34)29-10-4-5-16-7-9-21-18(11-16)23(28-2)31-14-30-21/h6-9,11-12,14H,10,13H2,1-3H3,(H,29,34)(H,28,30,31)
InChIKeyZTXDZSKSYZQYDW-UHFFFAOYSA-N
XLogP2.59
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide (CID 91754728) is 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide is CNc1ncnc2ccc(C#CCNC(=O)c3c(C)n(C)n(Cc4ccc(F)c(F)c4)c3=O)cc12.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide?
The InChIKey is ZTXDZSKSYZQYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O2/c1-15-22(25(35)33(32(15)3)13-17-6-8-19(26)20(27)12-17)24(34)29-10-4-5-16-7-9-21-18(11-16)23(28-2)31-14-30-21/h6-9,11-12,14H,10,13H2,1-3H3,(H,29,34)(H,28,30,31).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide has a molecular weight of 476.49 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 91754728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).