N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide

C28H30F3N7OS — CID 138551421

About N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide

N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide (PubChem CID 138551421) has the molecular formula C28H30F3N7OS and a molecular weight of 569.66 g/mol. Its IUPAC name is N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide
• PubChem CID: 138551421
• Molecular Formula: C28H30F3N7OS
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.22
• IUPAC Name: N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide
• SMILES: C[C@H]1CN(c2cc(F)c(C3=CCCN(c4ncc(C#N)s4)C3)cc2NC(=O)C2=CNCC=C2C(F)F)CCN1C
• InChI: InChI=1S/C28H30F3N7OS/c1-17-15-37(9-8-36(17)2)25-11-23(29)21(18-4-3-7-38(16-18)28-34-13-19(12-32)40-28)10-24(25)35-27(39)22-14-33-6-5-20(22)26(30)31/h4-5,10-11,13-14,17,26,33H,3,6-9,15-16H2,1-2H3,(H,35,39)/t17-/m0/s1
• InChIKey: YHVPQIGGZBLVQU-KRWDZBQOSA-N
• XLogP: 4.20
• TPSA: 87.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide?

The IUPAC name of N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide (CID 138551421) is N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide.

What is the SMILES notation for N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide?

The canonical SMILES for N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide is C[C@H]1CN(c2cc(F)c(C3=CCCN(c4ncc(C#N)s4)C3)cc2NC(=O)C2=CNCC=C2C(F)F)CCN1C.

What is the InChIKey of N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide?

The InChIKey is YHVPQIGGZBLVQU-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H30F3N7OS/c1-17-15-37(9-8-36(17)2)25-11-23(29)21(18-4-3-7-38(16-18)28-34-13-19(12-32)40-28)10-24(25)35-27(39)22-14-33-6-5-20(22)26(30)31/h4-5,10-11,13-14,17,26,33H,3,6-9,15-16H2,1-2H3,(H,35,39)/t17-/m0/s1.

What are the key properties of N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide?

N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide has a molecular weight of 569.66 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1,2-dihydropyridine-5-carboxamide is sourced from PubChem (CID 138551421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).