(3S)-3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide

C19H16F4N6O3S — CID 59011965

IUPAC(3S)-3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide
SMILESCOc1ncnc2sc(NC(=O)N3CC[C@H](NC(=O)c4ccc(F)c(C(F)(F)F)c4)C3)nc12
InChIInChI=1S/C19H16F4N6O3S/c1-32-15-13-16(25-8-24-15)33-17(27-13)28-18(31)29-5-4-10(7-29)26-14(30)9-2-3-12(20)11(6-9)19(21,22)23/h2-3,6,8,10H,4-5,7H2,1H3,(H,26,30)(H,27,28,31)/t10-/m0/s1
InChIKeyAGADKCNNMHNYJU-JTQLQIEISA-N
MW484.44 g/mol
LogP3.29
Rot. Bonds4

About (3S)-3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide

(3S)-3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide (PubChem CID 59011965) has the molecular formula C19H16F4N6O3S and a molecular weight of 484.44 g/mol. Its IUPAC name is (3S)-3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide
PubChem CID59011965
Molecular FormulaC19H16F4N6O3S
Molecular Weight484.44 g/mol
Exact Mass484.09
IUPAC Name(3S)-3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide
SMILESCOc1ncnc2sc(NC(=O)N3CC[C@H](NC(=O)c4ccc(F)c(C(F)(F)F)c4)C3)nc12
InChIInChI=1S/C19H16F4N6O3S/c1-32-15-13-16(25-8-24-15)33-17(27-13)28-18(31)29-5-4-10(7-29)26-14(30)9-2-3-12(20)11(6-9)19(21,22)23/h2-3,6,8,10H,4-5,7H2,1H3,(H,26,30)(H,27,28,31)/t10-/m0/s1
InChIKeyAGADKCNNMHNYJU-JTQLQIEISA-N
XLogP3.29
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide (CID 59011965) is (3S)-3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide is COc1ncnc2sc(NC(=O)N3CC[C@H](NC(=O)c4ccc(F)c(C(F)(F)F)c4)C3)nc12.
What is the InChIKey of (3S)-3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is AGADKCNNMHNYJU-JTQLQIEISA-N. The full InChI is InChI=1S/C19H16F4N6O3S/c1-32-15-13-16(25-8-24-15)33-17(27-13)28-18(31)29-5-4-10(7-29)26-14(30)9-2-3-12(20)11(6-9)19(21,22)23/h2-3,6,8,10H,4-5,7H2,1H3,(H,26,30)(H,27,28,31)/t10-/m0/s1.
What are the key properties of (3S)-3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide?
(3S)-3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 484.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 59011965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).