ethane;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide

C26H28F4N4O3 — CID 144881579

IUPACethane;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide
SMILESC=C(C)c1cnc(-c2cc(OC(F)(F)F)ccc2F)cc1Nc1ccncc1C(=O)NCC(C)O.CC
InChIInChI=1S/C24H22F4N4O3.C2H6/c1-13(2)17-12-30-21(16-8-15(4-5-19(16)25)35-24(26,27)28)9-22(17)32-20-6-7-29-11-18(20)23(34)31-10-14(3)33;1-2/h4-9,11-12,14,33H,1,10H2,2-3H3,(H,31,34)(H,29,30,32);1-2H3
InChIKeyPTSFZMCERJEFPY-UHFFFAOYSA-N
MW520.53 g/mol
LogP6.09
Rot. Bonds8

About ethane;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide

ethane;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide (PubChem CID 144881579) has the molecular formula C26H28F4N4O3 and a molecular weight of 520.53 g/mol. Its IUPAC name is ethane;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Nameethane;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide
PubChem CID144881579
Molecular FormulaC26H28F4N4O3
Molecular Weight520.53 g/mol
Exact Mass520.21
IUPAC Nameethane;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide
SMILESC=C(C)c1cnc(-c2cc(OC(F)(F)F)ccc2F)cc1Nc1ccncc1C(=O)NCC(C)O.CC
InChIInChI=1S/C24H22F4N4O3.C2H6/c1-13(2)17-12-30-21(16-8-15(4-5-19(16)25)35-24(26,27)28)9-22(17)32-20-6-7-29-11-18(20)23(34)31-10-14(3)33;1-2/h4-9,11-12,14,33H,1,10H2,2-3H3,(H,31,34)(H,29,30,32);1-2H3
InChIKeyPTSFZMCERJEFPY-UHFFFAOYSA-N
XLogP6.09
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide?
The IUPAC name of ethane;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide (CID 144881579) is ethane;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide.
What is the SMILES notation for ethane;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide?
The canonical SMILES for ethane;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide is C=C(C)c1cnc(-c2cc(OC(F)(F)F)ccc2F)cc1Nc1ccncc1C(=O)NCC(C)O.CC.
What is the InChIKey of ethane;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide?
The InChIKey is PTSFZMCERJEFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O3.C2H6/c1-13(2)17-12-30-21(16-8-15(4-5-19(16)25)35-24(26,27)28)9-22(17)32-20-6-7-29-11-18(20)23(34)31-10-14(3)33;1-2/h4-9,11-12,14,33H,1,10H2,2-3H3,(H,31,34)(H,29,30,32);1-2H3.
What are the key properties of ethane;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide?
ethane;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide has a molecular weight of 520.53 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide is sourced from PubChem (CID 144881579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).