5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(1,2,3-triazacyclopenta-3,4-dien-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide

C23H22F2N6O2S — CID 176528108

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(1,2,3-triazacyclopenta-3,4-dien-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(1,2,3-triazacyclopenta-3,4-dien-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 176528108) has the molecular formula C23H22F2N6O2S and a molecular weight of 484.53 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(1,2,3-triazacyclopenta-3,4-dien-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(1,2,3-triazacyclopenta-3,4-dien-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
• PubChem CID: 176528108
• Molecular Formula: C23H22F2N6O2S
• Molecular Weight: 484.53 g/mol
• Exact Mass: 484.15
• IUPAC Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(1,2,3-triazacyclopenta-3,4-dien-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
• SMILES: Cc1nc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)ccc1CN1C=C=NN1
• InChI: InChI=1S/C23H22F2N6O2S/c1-12-13(11-31-7-6-27-30-31)4-5-19(28-12)29-22-15(21(26)32)10-18(34-22)20-16(24)8-14(9-17(20)25)23(2,3)33/h4-5,7-10,30,33H,11H2,1-3H3,(H2,26,32)(H,28,29)
• InChIKey: JIWGEWRUGILOMI-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 115.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.53
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(1,2,3-triazacyclopenta-3,4-dien-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?

The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(1,2,3-triazacyclopenta-3,4-dien-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (CID 176528108) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(1,2,3-triazacyclopenta-3,4-dien-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.

What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(1,2,3-triazacyclopenta-3,4-dien-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?

The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(1,2,3-triazacyclopenta-3,4-dien-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is Cc1nc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)ccc1CN1C=C=NN1.

What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(1,2,3-triazacyclopenta-3,4-dien-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?

The InChIKey is JIWGEWRUGILOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2S/c1-12-13(11-31-7-6-27-30-31)4-5-19(28-12)29-22-15(21(26)32)10-18(34-22)20-16(24)8-14(9-17(20)25)23(2,3)33/h4-5,7-10,30,33H,11H2,1-3H3,(H2,26,32)(H,28,29).

What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(1,2,3-triazacyclopenta-3,4-dien-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(1,2,3-triazacyclopenta-3,4-dien-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 484.53 g/mol, XLogP of 3.89, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(1,2,3-triazacyclopenta-3,4-dien-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 176528108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).