3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide

C27H22F2N6O4 — CID 57461494

IUPAC3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide
SMILESNC(=O)c1ccc(NC(=O)C(Cc2cc(F)cc(F)c2)n2cnc3cc(C(=O)NC4CC4)ccc3c2=O)nc1
InChIInChI=1S/C27H22F2N6O4/c28-17-7-14(8-18(29)11-17)9-22(26(38)34-23-6-2-16(12-31-23)24(30)36)35-13-32-21-10-15(1-5-20(21)27(35)39)25(37)33-19-3-4-19/h1-2,5-8,10-13,19,22H,3-4,9H2,(H2,30,36)(H,33,37)(H,31,34,38)
InChIKeyMUUHSHCXTYHHOY-UHFFFAOYSA-N
MW532.51 g/mol
LogP2.48
Rot. Bonds8

About 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide

3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide (PubChem CID 57461494) has the molecular formula C27H22F2N6O4 and a molecular weight of 532.51 g/mol. Its IUPAC name is 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide
PubChem CID57461494
Molecular FormulaC27H22F2N6O4
Molecular Weight532.51 g/mol
Exact Mass532.17
IUPAC Name3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide
SMILESNC(=O)c1ccc(NC(=O)C(Cc2cc(F)cc(F)c2)n2cnc3cc(C(=O)NC4CC4)ccc3c2=O)nc1
InChIInChI=1S/C27H22F2N6O4/c28-17-7-14(8-18(29)11-17)9-22(26(38)34-23-6-2-16(12-31-23)24(30)36)35-13-32-21-10-15(1-5-20(21)27(35)39)25(37)33-19-3-4-19/h1-2,5-8,10-13,19,22H,3-4,9H2,(H2,30,36)(H,33,37)(H,31,34,38)
InChIKeyMUUHSHCXTYHHOY-UHFFFAOYSA-N
XLogP2.48
TPSA149.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.51
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide (CID 57461494) is 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide is NC(=O)c1ccc(NC(=O)C(Cc2cc(F)cc(F)c2)n2cnc3cc(C(=O)NC4CC4)ccc3c2=O)nc1.
What is the InChIKey of 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide?
The InChIKey is MUUHSHCXTYHHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6O4/c28-17-7-14(8-18(29)11-17)9-22(26(38)34-23-6-2-16(12-31-23)24(30)36)35-13-32-21-10-15(1-5-20(21)27(35)39)25(37)33-19-3-4-19/h1-2,5-8,10-13,19,22H,3-4,9H2,(H2,30,36)(H,33,37)(H,31,34,38).
What are the key properties of 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide?
3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide has a molecular weight of 532.51 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 57461494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).