N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide

C21H17F4N5O2S — CID 118195193

IUPACN-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESO=C(Nc1ccc(SC(F)(F)F)c(F)c1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C21H17F4N5O2S/c22-17-6-14(1-2-18(17)33-21(23,24)25)29-20(32)12-5-16(13-7-26-11-27-8-13)19(28-9-12)30-4-3-15(31)10-30/h1-2,5-9,11,15,31H,3-4,10H2,(H,29,32)/t15-/m1/s1
InChIKeyCXNJUTQWZIVOQW-OAHLLOKOSA-N
MW479.46 g/mol
LogP4.11
Rot. Bonds5

About N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide

N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide (PubChem CID 118195193) has the molecular formula C21H17F4N5O2S and a molecular weight of 479.46 g/mol. Its IUPAC name is N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
PubChem CID118195193
Molecular FormulaC21H17F4N5O2S
Molecular Weight479.46 g/mol
Exact Mass479.10
IUPAC NameN-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESO=C(Nc1ccc(SC(F)(F)F)c(F)c1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C21H17F4N5O2S/c22-17-6-14(1-2-18(17)33-21(23,24)25)29-20(32)12-5-16(13-7-26-11-27-8-13)19(28-9-12)30-4-3-15(31)10-30/h1-2,5-9,11,15,31H,3-4,10H2,(H,29,32)/t15-/m1/s1
InChIKeyCXNJUTQWZIVOQW-OAHLLOKOSA-N
XLogP4.11
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide (CID 118195193) is N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide is O=C(Nc1ccc(SC(F)(F)F)c(F)c1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1.
What is the InChIKey of N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The InChIKey is CXNJUTQWZIVOQW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H17F4N5O2S/c22-17-6-14(1-2-18(17)33-21(23,24)25)29-20(32)12-5-16(13-7-26-11-27-8-13)19(28-9-12)30-4-3-15(31)10-30/h1-2,5-9,11,15,31H,3-4,10H2,(H,29,32)/t15-/m1/s1.
What are the key properties of N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide has a molecular weight of 479.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide is sourced from PubChem (CID 118195193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).