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

C23H20ClF2N5O3 — CID 118231348

IUPACN-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCC(F)(F)c1cc(NC(=O)Nc2cccc(Oc3cc(NC(=O)C4CC4)ncn3)c2)ccc1Cl
InChIInChI=1S/C23H20ClF2N5O3/c1-23(25,26)17-10-15(7-8-18(17)24)30-22(33)29-14-3-2-4-16(9-14)34-20-11-19(27-12-28-20)31-21(32)13-5-6-13/h2-4,7-13H,5-6H2,1H3,(H2,29,30,33)(H,27,28,31,32)
InChIKeyDPCCYCKBNRHIPF-UHFFFAOYSA-N
MW487.89 g/mol
LogP6.03
Rot. Bonds7

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

N-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 118231348) has the molecular formula C23H20ClF2N5O3 and a molecular weight of 487.89 g/mol. Its IUPAC name is N-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID118231348
Molecular FormulaC23H20ClF2N5O3
Molecular Weight487.89 g/mol
Exact Mass487.12
IUPAC NameN-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCC(F)(F)c1cc(NC(=O)Nc2cccc(Oc3cc(NC(=O)C4CC4)ncn3)c2)ccc1Cl
InChIInChI=1S/C23H20ClF2N5O3/c1-23(25,26)17-10-15(7-8-18(17)24)30-22(33)29-14-3-2-4-16(9-14)34-20-11-19(27-12-28-20)31-21(32)13-5-6-13/h2-4,7-13H,5-6H2,1H3,(H2,29,30,33)(H,27,28,31,32)
InChIKeyDPCCYCKBNRHIPF-UHFFFAOYSA-N
XLogP6.03
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.89
LogP ≤ 56.03
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]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 118231348) is N-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is CC(F)(F)c1cc(NC(=O)Nc2cccc(Oc3cc(NC(=O)C4CC4)ncn3)c2)ccc1Cl.
What is the InChIKey of N-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is DPCCYCKBNRHIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N5O3/c1-23(25,26)17-10-15(7-8-18(17)24)30-22(33)29-14-3-2-4-16(9-14)34-20-11-19(27-12-28-20)31-21(32)13-5-6-13/h2-4,7-13H,5-6H2,1H3,(H2,29,30,33)(H,27,28,31,32).
What are the key properties of N-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 487.89 g/mol, XLogP of 6.03, 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]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 118231348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).