4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide

C21H19F4N5O3 — CID 11949755

IUPAC4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
SMILESCOc1cnc(-c2cccc(C(F)(F)F)c2F)nc1Nc1ccncc1C(=O)NC[C@H](C)O
InChIInChI=1S/C21H19F4N5O3/c1-11(31)8-28-20(32)13-9-26-7-6-15(13)29-19-16(33-2)10-27-18(30-19)12-4-3-5-14(17(12)22)21(23,24)25/h3-7,9-11,31H,8H2,1-2H3,(H,28,32)(H,26,27,29,30)/t11-/m0/s1
InChIKeyPFUHGYWWXWQIMH-NSHDSACASA-N
MW465.41 g/mol
LogP3.56
Rot. Bonds7

About 4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide

4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide (PubChem CID 11949755) has the molecular formula C21H19F4N5O3 and a molecular weight of 465.41 g/mol. Its IUPAC name is 4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
PubChem CID11949755
Molecular FormulaC21H19F4N5O3
Molecular Weight465.41 g/mol
Exact Mass465.14
IUPAC Name4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
SMILESCOc1cnc(-c2cccc(C(F)(F)F)c2F)nc1Nc1ccncc1C(=O)NC[C@H](C)O
InChIInChI=1S/C21H19F4N5O3/c1-11(31)8-28-20(32)13-9-26-7-6-15(13)29-19-16(33-2)10-27-18(30-19)12-4-3-5-14(17(12)22)21(23,24)25/h3-7,9-11,31H,8H2,1-2H3,(H,28,32)(H,26,27,29,30)/t11-/m0/s1
InChIKeyPFUHGYWWXWQIMH-NSHDSACASA-N
XLogP3.56
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide (CID 11949755) is 4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide is COc1cnc(-c2cccc(C(F)(F)F)c2F)nc1Nc1ccncc1C(=O)NC[C@H](C)O.
What is the InChIKey of 4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
The InChIKey is PFUHGYWWXWQIMH-NSHDSACASA-N. The full InChI is InChI=1S/C21H19F4N5O3/c1-11(31)8-28-20(32)13-9-26-7-6-15(13)29-19-16(33-2)10-27-18(30-19)12-4-3-5-14(17(12)22)21(23,24)25/h3-7,9-11,31H,8H2,1-2H3,(H,28,32)(H,26,27,29,30)/t11-/m0/s1.
What are the key properties of 4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide has a molecular weight of 465.41 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide is sourced from PubChem (CID 11949755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).