2-[(5S)-2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;methane

C31H30F3N5O3S — CID 24772865

About 2-[(5S)-2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;methane

2-[(5S)-2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;methane (PubChem CID 24772865) has the molecular formula C31H30F3N5O3S and a molecular weight of 609.67 g/mol. Its IUPAC name is 2-[(5S)-2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;methane.

Molecular Properties

• Compound Name: 2-[(5S)-2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;methane
• PubChem CID: 24772865
• Molecular Formula: C31H30F3N5O3S
• Molecular Weight: 609.67 g/mol
• Exact Mass: 609.20
• IUPAC Name: 2-[(5S)-2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;methane
• SMILES: C.CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCC(F)(F)CC4)c(F)c3)ccc21
• InChI: InChI=1S/C30H26F3N5O3S.CH4/c1-29(2,27(40)36-28-37-34-16-42-28)24-19-5-3-4-6-23(19)41-25-20(24)9-10-22(35-25)17-7-8-18(21(31)15-17)26(39)38-13-11-30(32,33)12-14-38;/h3-10,15-16,24H,11-14H2,1-2H3,(H,36,37,40);1H4/t24-;/m0./s1
• InChIKey: NDUHGYZYZUUVKB-JIDHJSLPSA-N
• XLogP: 7.15
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.67
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;methane?

The IUPAC name of 2-[(5S)-2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;methane (CID 24772865) is 2-[(5S)-2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;methane.

What is the SMILES notation for 2-[(5S)-2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;methane?

The canonical SMILES for 2-[(5S)-2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;methane is C.CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCC(F)(F)CC4)c(F)c3)ccc21.

What is the InChIKey of 2-[(5S)-2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;methane?

The InChIKey is NDUHGYZYZUUVKB-JIDHJSLPSA-N. The full InChI is InChI=1S/C30H26F3N5O3S.CH4/c1-29(2,27(40)36-28-37-34-16-42-28)24-19-5-3-4-6-23(19)41-25-20(24)9-10-22(35-25)17-7-8-18(21(31)15-17)26(39)38-13-11-30(32,33)12-14-38;/h3-10,15-16,24H,11-14H2,1-2H3,(H,36,37,40);1H4/t24-;/m0./s1.

What are the key properties of 2-[(5S)-2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;methane?

2-[(5S)-2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;methane has a molecular weight of 609.67 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;methane is sourced from PubChem (CID 24772865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).