N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide

C37H37ClF2N8O3 — CID 44622528

IUPACN-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCc1c(C(=O)NC/C=C/c2ccc3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)c(Cl)c4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C37H37ClF2N8O3/c1-22-33(36(51)48(47(22)3)21-24-6-10-30(39)31(40)18-24)35(50)41-14-4-5-23-7-11-32-25(17-23)20-42-37(45-32)44-27-8-9-28(29(38)19-27)34(49)43-26-12-15-46(2)16-13-26/h4-11,17-20,26H,12-16,21H2,1-3H3,(H,41,50)(H,43,49)(H,42,44,45)/b5-4+
InChIKeyPEIVVFMACJXVKG-SNAWJCMRSA-N
MW715.21 g/mol
LogP5.43
Rot. Bonds10

About N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide

N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (PubChem CID 44622528) has the molecular formula C37H37ClF2N8O3 and a molecular weight of 715.21 g/mol. Its IUPAC name is N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
PubChem CID44622528
Molecular FormulaC37H37ClF2N8O3
Molecular Weight715.21 g/mol
Exact Mass714.26
IUPAC NameN-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCc1c(C(=O)NC/C=C/c2ccc3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)c(Cl)c4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C37H37ClF2N8O3/c1-22-33(36(51)48(47(22)3)21-24-6-10-30(39)31(40)18-24)35(50)41-14-4-5-23-7-11-32-25(17-23)20-42-37(45-32)44-27-8-9-28(29(38)19-27)34(49)43-26-12-15-46(2)16-13-26/h4-11,17-20,26H,12-16,21H2,1-3H3,(H,41,50)(H,43,49)(H,42,44,45)/b5-4+
InChIKeyPEIVVFMACJXVKG-SNAWJCMRSA-N
XLogP5.43
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.21
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The IUPAC name of N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (CID 44622528) is N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.
What is the SMILES notation for N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The canonical SMILES for N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is Cc1c(C(=O)NC/C=C/c2ccc3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)c(Cl)c4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C.
What is the InChIKey of N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The InChIKey is PEIVVFMACJXVKG-SNAWJCMRSA-N. The full InChI is InChI=1S/C37H37ClF2N8O3/c1-22-33(36(51)48(47(22)3)21-24-6-10-30(39)31(40)18-24)35(50)41-14-4-5-23-7-11-32-25(17-23)20-42-37(45-32)44-27-8-9-28(29(38)19-27)34(49)43-26-12-15-46(2)16-13-26/h4-11,17-20,26H,12-16,21H2,1-3H3,(H,41,50)(H,43,49)(H,42,44,45)/b5-4+.
What are the key properties of N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide has a molecular weight of 715.21 g/mol, XLogP of 5.43, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 44622528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).