6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide

C20H18F5N5O2S — CID 118195080

IUPAC6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESO=C(Nc1ccc(S(F)(F)(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C20H18F5N5O2S/c21-33(22,23,24,25)17-3-1-15(2-4-17)29-20(32)13-7-18(14-8-26-12-27-9-14)19(28-10-13)30-6-5-16(31)11-30/h1-4,7-10,12,16,31H,5-6,11H2,(H,29,32)/t16-/m1/s1
InChIKeyVQOAOAGEDGBOQX-MRXNPFEDSA-N
MW487.45 g/mol
LogP5.02
Rot. Bonds5

About 6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide

6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide (PubChem CID 118195080) has the molecular formula C20H18F5N5O2S and a molecular weight of 487.45 g/mol. Its IUPAC name is 6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
PubChem CID118195080
Molecular FormulaC20H18F5N5O2S
Molecular Weight487.45 g/mol
Exact Mass487.11
IUPAC Name6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESO=C(Nc1ccc(S(F)(F)(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C20H18F5N5O2S/c21-33(22,23,24,25)17-3-1-15(2-4-17)29-20(32)13-7-18(14-8-26-12-27-9-14)19(28-10-13)30-6-5-16(31)11-30/h1-4,7-10,12,16,31H,5-6,11H2,(H,29,32)/t16-/m1/s1
InChIKeyVQOAOAGEDGBOQX-MRXNPFEDSA-N
XLogP5.02
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.45
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The IUPAC name of 6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide (CID 118195080) is 6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide.
What is the SMILES notation for 6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The canonical SMILES for 6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide is O=C(Nc1ccc(S(F)(F)(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1.
What is the InChIKey of 6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The InChIKey is VQOAOAGEDGBOQX-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18F5N5O2S/c21-33(22,23,24,25)17-3-1-15(2-4-17)29-20(32)13-7-18(14-8-26-12-27-9-14)19(28-10-13)30-6-5-16(31)11-30/h1-4,7-10,12,16,31H,5-6,11H2,(H,29,32)/t16-/m1/s1.
What are the key properties of 6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide has a molecular weight of 487.45 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide is sourced from PubChem (CID 118195080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).