N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[5-(difluoromethyl)-2-methoxyphenyl]-6-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide

C28H20ClF2N7O3S — CID 176913636

About N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[5-(difluoromethyl)-2-methoxyphenyl]-6-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide

N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[5-(difluoromethyl)-2-methoxyphenyl]-6-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide (PubChem CID 176913636) has the molecular formula C28H20ClF2N7O3S and a molecular weight of 608.03 g/mol. Its IUPAC name is N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[5-(difluoromethyl)-2-methoxyphenyl]-6-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[5-(difluoromethyl)-2-methoxyphenyl]-6-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide
• PubChem CID: 176913636
• Molecular Formula: C28H20ClF2N7O3S
• Molecular Weight: 608.03 g/mol
• Exact Mass: 607.10
• IUPAC Name: N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[5-(difluoromethyl)-2-methoxyphenyl]-6-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide
• SMILES: COc1ccc(C(F)F)cc1-c1cc(C#Cc2cnn(C)c2)ncc1C(=O)Nc1nnc(OCc2ccc(Cl)cn2)s1
• InChI: InChI=1S/C28H20ClF2N7O3S/c1-38-14-16(11-34-38)3-6-19-10-21(22-9-17(25(30)31)4-8-24(22)40-2)23(13-33-19)26(39)35-27-36-37-28(42-27)41-15-20-7-5-18(29)12-32-20/h4-5,7-14,25H,15H2,1-2H3,(H,35,36,39)
• InChIKey: XTGAYGNWDPTFHL-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 116.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.03
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[5-(difluoromethyl)-2-methoxyphenyl]-6-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide?

The IUPAC name of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[5-(difluoromethyl)-2-methoxyphenyl]-6-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide (CID 176913636) is N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[5-(difluoromethyl)-2-methoxyphenyl]-6-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[5-(difluoromethyl)-2-methoxyphenyl]-6-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide?

The canonical SMILES for N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[5-(difluoromethyl)-2-methoxyphenyl]-6-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide is COc1ccc(C(F)F)cc1-c1cc(C#Cc2cnn(C)c2)ncc1C(=O)Nc1nnc(OCc2ccc(Cl)cn2)s1.

What is the InChIKey of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[5-(difluoromethyl)-2-methoxyphenyl]-6-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide?

The InChIKey is XTGAYGNWDPTFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF2N7O3S/c1-38-14-16(11-34-38)3-6-19-10-21(22-9-17(25(30)31)4-8-24(22)40-2)23(13-33-19)26(39)35-27-36-37-28(42-27)41-15-20-7-5-18(29)12-32-20/h4-5,7-14,25H,15H2,1-2H3,(H,35,36,39).

What are the key properties of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[5-(difluoromethyl)-2-methoxyphenyl]-6-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide?

N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[5-(difluoromethyl)-2-methoxyphenyl]-6-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide has a molecular weight of 608.03 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-[5-(difluoromethyl)-2-methoxyphenyl]-6-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 176913636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).