N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

C24H21ClF3N5O3 — CID 118234013

IUPACN-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)c(F)cc1NC(=O)Nc1ccc(Cl)c(C(C)(F)F)c1
InChIInChI=1S/C24H21ClF3N5O3/c1-12-7-19(36-21-10-20(29-11-30-21)33-22(34)13-3-4-13)17(26)9-18(12)32-23(35)31-14-5-6-16(25)15(8-14)24(2,27)28/h5-11,13H,3-4H2,1-2H3,(H2,31,32,35)(H,29,30,33,34)
InChIKeyUABHWXQJVAKZBE-UHFFFAOYSA-N
MW519.91 g/mol
LogP6.47
Rot. Bonds7

About N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 118234013) has the molecular formula C24H21ClF3N5O3 and a molecular weight of 519.91 g/mol. Its IUPAC name is N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID118234013
Molecular FormulaC24H21ClF3N5O3
Molecular Weight519.91 g/mol
Exact Mass519.13
IUPAC NameN-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)c(F)cc1NC(=O)Nc1ccc(Cl)c(C(C)(F)F)c1
InChIInChI=1S/C24H21ClF3N5O3/c1-12-7-19(36-21-10-20(29-11-30-21)33-22(34)13-3-4-13)17(26)9-18(12)32-23(35)31-14-5-6-16(25)15(8-14)24(2,27)28/h5-11,13H,3-4H2,1-2H3,(H2,31,32,35)(H,29,30,33,34)
InChIKeyUABHWXQJVAKZBE-UHFFFAOYSA-N
XLogP6.47
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.91
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 118234013) is N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)c(F)cc1NC(=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]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is UABHWXQJVAKZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O3/c1-12-7-19(36-21-10-20(29-11-30-21)33-22(34)13-3-4-13)17(26)9-18(12)32-23(35)31-14-5-6-16(25)15(8-14)24(2,27)28/h5-11,13H,3-4H2,1-2H3,(H2,31,32,35)(H,29,30,33,34).
What are the key properties of N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 519.91 g/mol, XLogP of 6.47, 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]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 118234013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).