N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

C24H22ClF2N5O3 — CID 118233896

IUPACN-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1ccc(Cl)c(C(C)(F)F)c1
InChIInChI=1S/C24H22ClF2N5O3/c1-13-9-16(35-21-11-20(28-12-29-21)32-22(33)14-3-4-14)6-8-19(13)31-23(34)30-15-5-7-18(25)17(10-15)24(2,26)27/h5-12,14H,3-4H2,1-2H3,(H2,30,31,34)(H,28,29,32,33)
InChIKeyPPZGVHXCWUFSES-UHFFFAOYSA-N
MW501.92 g/mol
LogP6.33
Rot. Bonds7

About N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 118233896) has the molecular formula C24H22ClF2N5O3 and a molecular weight of 501.92 g/mol. Its IUPAC name is N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID118233896
Molecular FormulaC24H22ClF2N5O3
Molecular Weight501.92 g/mol
Exact Mass501.14
IUPAC NameN-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1ccc(Cl)c(C(C)(F)F)c1
InChIInChI=1S/C24H22ClF2N5O3/c1-13-9-16(35-21-11-20(28-12-29-21)32-22(33)14-3-4-14)6-8-19(13)31-23(34)30-15-5-7-18(25)17(10-15)24(2,26)27/h5-12,14H,3-4H2,1-2H3,(H2,30,31,34)(H,28,29,32,33)
InChIKeyPPZGVHXCWUFSES-UHFFFAOYSA-N
XLogP6.33
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.92
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide 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 N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 118233896) is N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1ccc(Cl)c(C(C)(F)F)c1.
What is the InChIKey of N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is PPZGVHXCWUFSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N5O3/c1-13-9-16(35-21-11-20(28-12-29-21)32-22(33)14-3-4-14)6-8-19(13)31-23(34)30-15-5-7-18(25)17(10-15)24(2,26)27/h5-12,14H,3-4H2,1-2H3,(H2,30,31,34)(H,28,29,32,33).
What are the key properties of N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 501.92 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 118233896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).