N-[6-[4-[[2-[4-chloro-3-(1,1-difluoroethyl)phenyl]acetyl]amino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

C25H23ClF2N4O3 — CID 134409038

IUPACN-[6-[4-[[2-[4-chloro-3-(1,1-difluoroethyl)phenyl]acetyl]amino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Cc1ccc(Cl)c(C(C)(F)F)c1
InChIInChI=1S/C25H23ClF2N4O3/c1-14-9-17(35-23-12-21(29-13-30-23)32-24(34)16-4-5-16)6-8-20(14)31-22(33)11-15-3-7-19(26)18(10-15)25(2,27)28/h3,6-10,12-13,16H,4-5,11H2,1-2H3,(H,31,33)(H,29,30,32,34)
InChIKeyNCRQAWFRIFGCDL-UHFFFAOYSA-N
MW500.93 g/mol
LogP5.87
Rot. Bonds8

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

N-[6-[4-[[2-[4-chloro-3-(1,1-difluoroethyl)phenyl]acetyl]amino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 134409038) has the molecular formula C25H23ClF2N4O3 and a molecular weight of 500.93 g/mol. Its IUPAC name is N-[6-[4-[[2-[4-chloro-3-(1,1-difluoroethyl)phenyl]acetyl]amino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[4-[[2-[4-chloro-3-(1,1-difluoroethyl)phenyl]acetyl]amino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID134409038
Molecular FormulaC25H23ClF2N4O3
Molecular Weight500.93 g/mol
Exact Mass500.14
IUPAC NameN-[6-[4-[[2-[4-chloro-3-(1,1-difluoroethyl)phenyl]acetyl]amino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Cc1ccc(Cl)c(C(C)(F)F)c1
InChIInChI=1S/C25H23ClF2N4O3/c1-14-9-17(35-23-12-21(29-13-30-23)32-24(34)16-4-5-16)6-8-20(14)31-22(33)11-15-3-7-19(26)18(10-15)25(2,27)28/h3,6-10,12-13,16H,4-5,11H2,1-2H3,(H,31,33)(H,29,30,32,34)
InChIKeyNCRQAWFRIFGCDL-UHFFFAOYSA-N
XLogP5.87
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.93
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[2-[4-chloro-3-(1,1-difluoroethyl)phenyl]acetyl]amino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[4-[[2-[4-chloro-3-(1,1-difluoroethyl)phenyl]acetyl]amino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 134409038) is N-[6-[4-[[2-[4-chloro-3-(1,1-difluoroethyl)phenyl]acetyl]amino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[4-[[2-[4-chloro-3-(1,1-difluoroethyl)phenyl]acetyl]amino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[4-[[2-[4-chloro-3-(1,1-difluoroethyl)phenyl]acetyl]amino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Cc1ccc(Cl)c(C(C)(F)F)c1.
What is the InChIKey of N-[6-[4-[[2-[4-chloro-3-(1,1-difluoroethyl)phenyl]acetyl]amino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is NCRQAWFRIFGCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O3/c1-14-9-17(35-23-12-21(29-13-30-23)32-24(34)16-4-5-16)6-8-20(14)31-22(33)11-15-3-7-19(26)18(10-15)25(2,27)28/h3,6-10,12-13,16H,4-5,11H2,1-2H3,(H,31,33)(H,29,30,32,34).
What are the key properties of N-[6-[4-[[2-[4-chloro-3-(1,1-difluoroethyl)phenyl]acetyl]amino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[4-[[2-[4-chloro-3-(1,1-difluoroethyl)phenyl]acetyl]amino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 500.93 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[2-[4-chloro-3-(1,1-difluoroethyl)phenyl]acetyl]amino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134409038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).