(7S)-7-[4-chloro-3-(trifluoromethyl)anilino]-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one

C19H13ClF3N3OS — CID 92666259

IUPAC(7S)-7-[4-chloro-3-(trifluoromethyl)anilino]-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2[C@@H](Nc2ccc(Cl)c(C(F)(F)F)c2)N1Cc1cccs1
InChIInChI=1S/C19H13ClF3N3OS/c20-15-6-5-11(9-14(15)19(21,22)23)25-17-16-13(4-1-7-24-16)18(27)26(17)10-12-3-2-8-28-12/h1-9,17,25H,10H2/t17-/m0/s1
InChIKeyKVNQTAQIENKXCP-KRWDZBQOSA-N
MW423.85 g/mol
LogP5.58
Rot. Bonds4

About (7S)-7-[4-chloro-3-(trifluoromethyl)anilino]-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one

(7S)-7-[4-chloro-3-(trifluoromethyl)anilino]-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92666259) has the molecular formula C19H13ClF3N3OS and a molecular weight of 423.85 g/mol. Its IUPAC name is (7S)-7-[4-chloro-3-(trifluoromethyl)anilino]-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-7-[4-chloro-3-(trifluoromethyl)anilino]-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID92666259
Molecular FormulaC19H13ClF3N3OS
Molecular Weight423.85 g/mol
Exact Mass423.04
IUPAC Name(7S)-7-[4-chloro-3-(trifluoromethyl)anilino]-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2[C@@H](Nc2ccc(Cl)c(C(F)(F)F)c2)N1Cc1cccs1
InChIInChI=1S/C19H13ClF3N3OS/c20-15-6-5-11(9-14(15)19(21,22)23)25-17-16-13(4-1-7-24-16)18(27)26(17)10-12-3-2-8-28-12/h1-9,17,25H,10H2/t17-/m0/s1
InChIKeyKVNQTAQIENKXCP-KRWDZBQOSA-N
XLogP5.58
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.85
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[4-chloro-3-(trifluoromethyl)anilino]-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7S)-7-[4-chloro-3-(trifluoromethyl)anilino]-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92666259) is (7S)-7-[4-chloro-3-(trifluoromethyl)anilino]-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7S)-7-[4-chloro-3-(trifluoromethyl)anilino]-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7S)-7-[4-chloro-3-(trifluoromethyl)anilino]-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is O=C1c2cccnc2[C@@H](Nc2ccc(Cl)c(C(F)(F)F)c2)N1Cc1cccs1.
What is the InChIKey of (7S)-7-[4-chloro-3-(trifluoromethyl)anilino]-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is KVNQTAQIENKXCP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H13ClF3N3OS/c20-15-6-5-11(9-14(15)19(21,22)23)25-17-16-13(4-1-7-24-16)18(27)26(17)10-12-3-2-8-28-12/h1-9,17,25H,10H2/t17-/m0/s1.
What are the key properties of (7S)-7-[4-chloro-3-(trifluoromethyl)anilino]-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
(7S)-7-[4-chloro-3-(trifluoromethyl)anilino]-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 423.85 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[4-chloro-3-(trifluoromethyl)anilino]-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92666259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).