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

C23H19ClF3N5O3 — CID 118231345

IUPACN-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCC(F)(F)c1cc(NC(=O)Nc2cc(F)cc(Oc3cc(NC(=O)C4CC4)ncn3)c2)ccc1Cl
InChIInChI=1S/C23H19ClF3N5O3/c1-23(26,27)17-9-14(4-5-18(17)24)30-22(34)31-15-6-13(25)7-16(8-15)35-20-10-19(28-11-29-20)32-21(33)12-2-3-12/h4-12H,2-3H2,1H3,(H2,30,31,34)(H,28,29,32,33)
InChIKeyUKIRONOUGCUNKI-UHFFFAOYSA-N
MW505.88 g/mol
LogP6.17
Rot. Bonds7

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

N-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 118231345) has the molecular formula C23H19ClF3N5O3 and a molecular weight of 505.88 g/mol. Its IUPAC name is N-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID118231345
Molecular FormulaC23H19ClF3N5O3
Molecular Weight505.88 g/mol
Exact Mass505.11
IUPAC NameN-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCC(F)(F)c1cc(NC(=O)Nc2cc(F)cc(Oc3cc(NC(=O)C4CC4)ncn3)c2)ccc1Cl
InChIInChI=1S/C23H19ClF3N5O3/c1-23(26,27)17-9-14(4-5-18(17)24)30-22(34)31-15-6-13(25)7-16(8-15)35-20-10-19(28-11-29-20)32-21(33)12-2-3-12/h4-12H,2-3H2,1H3,(H2,30,31,34)(H,28,29,32,33)
InChIKeyUKIRONOUGCUNKI-UHFFFAOYSA-N
XLogP6.17
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.88
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 118231345) is N-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is CC(F)(F)c1cc(NC(=O)Nc2cc(F)cc(Oc3cc(NC(=O)C4CC4)ncn3)c2)ccc1Cl.
What is the InChIKey of N-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is UKIRONOUGCUNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O3/c1-23(26,27)17-9-14(4-5-18(17)24)30-22(34)31-15-6-13(25)7-16(8-15)35-20-10-19(28-11-29-20)32-21(33)12-2-3-12/h4-12H,2-3H2,1H3,(H2,30,31,34)(H,28,29,32,33).
What are the key properties of N-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 505.88 g/mol, XLogP of 6.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 118231345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).