3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide

C20H15F3N4O2S — CID 10002909

IUPAC3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1c[nH]c2ncccc12
InChIInChI=1S/C20H15F3N4O2S/c21-20(22,23)29-14-5-3-13(4-6-14)27-19(28)17-16(7-9-30-17)25-10-12-11-26-18-15(12)2-1-8-24-18/h1-9,11,25H,10H2,(H,24,26)(H,27,28)
InChIKeyJYRVZOTUPJRWRW-UHFFFAOYSA-N
MW432.43 g/mol
LogP5.39
Rot. Bonds6

About 3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide

3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide (PubChem CID 10002909) has the molecular formula C20H15F3N4O2S and a molecular weight of 432.43 g/mol. Its IUPAC name is 3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
PubChem CID10002909
Molecular FormulaC20H15F3N4O2S
Molecular Weight432.43 g/mol
Exact Mass432.09
IUPAC Name3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1c[nH]c2ncccc12
InChIInChI=1S/C20H15F3N4O2S/c21-20(22,23)29-14-5-3-13(4-6-14)27-19(28)17-16(7-9-30-17)25-10-12-11-26-18-15(12)2-1-8-24-18/h1-9,11,25H,10H2,(H,24,26)(H,27,28)
InChIKeyJYRVZOTUPJRWRW-UHFFFAOYSA-N
XLogP5.39
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide (CID 10002909) is 3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1c[nH]c2ncccc12.
What is the InChIKey of 3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
The InChIKey is JYRVZOTUPJRWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S/c21-20(22,23)29-14-5-3-13(4-6-14)27-19(28)17-16(7-9-30-17)25-10-12-11-26-18-15(12)2-1-8-24-18/h1-9,11,25H,10H2,(H,24,26)(H,27,28).
What are the key properties of 3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide has a molecular weight of 432.43 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 10002909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).