N-[4-[2-fluoro-4-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

C28H21F4N5O3 — CID 118233945

IUPACN-[4-[2-fluoro-4-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(-c2cccnc2)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1
InChIInChI=1S/C28H21F4N5O3/c29-23-13-20(5-6-24(23)40-22-7-9-34-25(14-22)37-26(38)16-3-4-16)35-27(39)36-21-11-18(17-2-1-8-33-15-17)10-19(12-21)28(30,31)32/h1-2,5-16H,3-4H2,(H,34,37,38)(H2,35,36,39)
InChIKeyPJPBXYITYFKAMG-UHFFFAOYSA-N
MW551.50 g/mol
LogP7.09
Rot. Bonds7

About N-[4-[2-fluoro-4-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[2-fluoro-4-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 118233945) has the molecular formula C28H21F4N5O3 and a molecular weight of 551.50 g/mol. Its IUPAC name is N-[4-[2-fluoro-4-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-4-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID118233945
Molecular FormulaC28H21F4N5O3
Molecular Weight551.50 g/mol
Exact Mass551.16
IUPAC NameN-[4-[2-fluoro-4-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(-c2cccnc2)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1
InChIInChI=1S/C28H21F4N5O3/c29-23-13-20(5-6-24(23)40-22-7-9-34-25(14-22)37-26(38)16-3-4-16)35-27(39)36-21-11-18(17-2-1-8-33-15-17)10-19(12-21)28(30,31)32/h1-2,5-16H,3-4H2,(H,34,37,38)(H2,35,36,39)
InChIKeyPJPBXYITYFKAMG-UHFFFAOYSA-N
XLogP7.09
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.50
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-4-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-fluoro-4-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (CID 118233945) is N-[4-[2-fluoro-4-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2-fluoro-4-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-fluoro-4-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is O=C(Nc1cc(-c2cccnc2)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1.
What is the InChIKey of N-[4-[2-fluoro-4-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is PJPBXYITYFKAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N5O3/c29-23-13-20(5-6-24(23)40-22-7-9-34-25(14-22)37-26(38)16-3-4-16)35-27(39)36-21-11-18(17-2-1-8-33-15-17)10-19(12-21)28(30,31)32/h1-2,5-16H,3-4H2,(H,34,37,38)(H2,35,36,39).
What are the key properties of N-[4-[2-fluoro-4-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[2-fluoro-4-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 551.50 g/mol, XLogP of 7.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-4-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 118233945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).