4-[[(3S)-piperidin-3-yl]amino]-2-[4-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-7-carboxamide

C20H19F3N4OS — CID 52944911

IUPAC4-[[(3S)-piperidin-3-yl]amino]-2-[4-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-7-carboxamide
SMILESNC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(C(F)(F)F)cc3)sc12
InChIInChI=1S/C20H19F3N4OS/c21-20(22,23)12-5-3-11(4-6-12)16-8-14-17(29-16)15(18(24)28)10-26-19(14)27-13-2-1-7-25-9-13/h3-6,8,10,13,25H,1-2,7,9H2,(H2,24,28)(H,26,27)/t13-/m0/s1
InChIKeyHTXWRTSJPYJHNQ-ZDUSSCGKSA-N
MW420.46 g/mol
LogP4.24
Rot. Bonds4

About 4-[[(3S)-piperidin-3-yl]amino]-2-[4-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-7-carboxamide

4-[[(3S)-piperidin-3-yl]amino]-2-[4-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-7-carboxamide (PubChem CID 52944911) has the molecular formula C20H19F3N4OS and a molecular weight of 420.46 g/mol. Its IUPAC name is 4-[[(3S)-piperidin-3-yl]amino]-2-[4-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name4-[[(3S)-piperidin-3-yl]amino]-2-[4-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-7-carboxamide
PubChem CID52944911
Molecular FormulaC20H19F3N4OS
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name4-[[(3S)-piperidin-3-yl]amino]-2-[4-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-7-carboxamide
SMILESNC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(C(F)(F)F)cc3)sc12
InChIInChI=1S/C20H19F3N4OS/c21-20(22,23)12-5-3-11(4-6-12)16-8-14-17(29-16)15(18(24)28)10-26-19(14)27-13-2-1-7-25-9-13/h3-6,8,10,13,25H,1-2,7,9H2,(H2,24,28)(H,26,27)/t13-/m0/s1
InChIKeyHTXWRTSJPYJHNQ-ZDUSSCGKSA-N
XLogP4.24
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-piperidin-3-yl]amino]-2-[4-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-7-carboxamide?
The IUPAC name of 4-[[(3S)-piperidin-3-yl]amino]-2-[4-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-7-carboxamide (CID 52944911) is 4-[[(3S)-piperidin-3-yl]amino]-2-[4-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-7-carboxamide.
What is the SMILES notation for 4-[[(3S)-piperidin-3-yl]amino]-2-[4-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-7-carboxamide?
The canonical SMILES for 4-[[(3S)-piperidin-3-yl]amino]-2-[4-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-7-carboxamide is NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(C(F)(F)F)cc3)sc12.
What is the InChIKey of 4-[[(3S)-piperidin-3-yl]amino]-2-[4-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-7-carboxamide?
The InChIKey is HTXWRTSJPYJHNQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19F3N4OS/c21-20(22,23)12-5-3-11(4-6-12)16-8-14-17(29-16)15(18(24)28)10-26-19(14)27-13-2-1-7-25-9-13/h3-6,8,10,13,25H,1-2,7,9H2,(H2,24,28)(H,26,27)/t13-/m0/s1.
What are the key properties of 4-[[(3S)-piperidin-3-yl]amino]-2-[4-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-7-carboxamide?
4-[[(3S)-piperidin-3-yl]amino]-2-[4-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-7-carboxamide has a molecular weight of 420.46 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-piperidin-3-yl]amino]-2-[4-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 52944911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).