2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]-N-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)benzamide

C25H25FN6OS — CID 172533451

IUPAC2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]-N-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)benzamide
SMILESC=C(C)c1csc2ccnc(N(C(=O)c3ccc(-c4cn(C)nn4)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C25H25FN6OS/c1-15(2)19-14-34-22-8-10-28-24(23(19)22)32(17-5-4-9-27-12-17)25(33)18-7-6-16(11-20(18)26)21-13-31(3)30-29-21/h6-8,10-11,13-14,17,27H,1,4-5,9,12H2,2-3H3/t17-/m1/s1
InChIKeyVGKPDHXNPROIJY-QGZVFWFLSA-N
MW476.58 g/mol
LogP4.66
Rot. Bonds5

About 2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]-N-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)benzamide

2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]-N-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)benzamide (PubChem CID 172533451) has the molecular formula C25H25FN6OS and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]-N-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]-N-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)benzamide
PubChem CID172533451
Molecular FormulaC25H25FN6OS
Molecular Weight476.58 g/mol
Exact Mass476.18
IUPAC Name2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]-N-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)benzamide
SMILESC=C(C)c1csc2ccnc(N(C(=O)c3ccc(-c4cn(C)nn4)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C25H25FN6OS/c1-15(2)19-14-34-22-8-10-28-24(23(19)22)32(17-5-4-9-27-12-17)25(33)18-7-6-16(11-20(18)26)21-13-31(3)30-29-21/h6-8,10-11,13-14,17,27H,1,4-5,9,12H2,2-3H3/t17-/m1/s1
InChIKeyVGKPDHXNPROIJY-QGZVFWFLSA-N
XLogP4.66
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]-N-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)benzamide?
The IUPAC name of 2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]-N-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)benzamide (CID 172533451) is 2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]-N-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)benzamide.
What is the SMILES notation for 2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]-N-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)benzamide?
The canonical SMILES for 2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]-N-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)benzamide is C=C(C)c1csc2ccnc(N(C(=O)c3ccc(-c4cn(C)nn4)cc3F)[C@@H]3CCCNC3)c12.
What is the InChIKey of 2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]-N-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)benzamide?
The InChIKey is VGKPDHXNPROIJY-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25FN6OS/c1-15(2)19-14-34-22-8-10-28-24(23(19)22)32(17-5-4-9-27-12-17)25(33)18-7-6-16(11-20(18)26)21-13-31(3)30-29-21/h6-8,10-11,13-14,17,27H,1,4-5,9,12H2,2-3H3/t17-/m1/s1.
What are the key properties of 2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]-N-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)benzamide?
2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]-N-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)benzamide has a molecular weight of 476.58 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]-N-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)benzamide is sourced from PubChem (CID 172533451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).