4-[[[1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-hydroxymethyl]-6,7-difluoroquinoline-2-carboxamide

C23H19F2N7O2 — CID 123366767

About 4-[[[1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-hydroxymethyl]-6,7-difluoroquinoline-2-carboxamide

4-[[[1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-hydroxymethyl]-6,7-difluoroquinoline-2-carboxamide (PubChem CID 123366767) has the molecular formula C23H19F2N7O2 and a molecular weight of 463.45 g/mol. Its IUPAC name is 4-[[[1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-hydroxymethyl]-6,7-difluoroquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[[1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-hydroxymethyl]-6,7-difluoroquinoline-2-carboxamide
• PubChem CID: 123366767
• Molecular Formula: C23H19F2N7O2
• Molecular Weight: 463.45 g/mol
• Exact Mass: 463.16
• IUPAC Name: 4-[[[1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-hydroxymethyl]-6,7-difluoroquinoline-2-carboxamide
• SMILES: Cc1nn(Cc2cccnc2C#N)c(C)c1NC(O)c1cc(C(N)=O)nc2cc(F)c(F)cc12
• InChI: InChI=1S/C23H19F2N7O2/c1-11-21(12(2)32(31-11)10-13-4-3-5-28-20(13)9-26)30-23(34)15-7-19(22(27)33)29-18-8-17(25)16(24)6-14(15)18/h3-8,23,30,34H,10H2,1-2H3,(H2,27,33)
• InChIKey: QXFZDVCGSVPJTN-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 142.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.45
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-hydroxymethyl]-6,7-difluoroquinoline-2-carboxamide?

The IUPAC name of 4-[[[1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-hydroxymethyl]-6,7-difluoroquinoline-2-carboxamide (CID 123366767) is 4-[[[1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-hydroxymethyl]-6,7-difluoroquinoline-2-carboxamide.

What is the SMILES notation for 4-[[[1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-hydroxymethyl]-6,7-difluoroquinoline-2-carboxamide?

The canonical SMILES for 4-[[[1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-hydroxymethyl]-6,7-difluoroquinoline-2-carboxamide is Cc1nn(Cc2cccnc2C#N)c(C)c1NC(O)c1cc(C(N)=O)nc2cc(F)c(F)cc12.

What is the InChIKey of 4-[[[1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-hydroxymethyl]-6,7-difluoroquinoline-2-carboxamide?

The InChIKey is QXFZDVCGSVPJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N7O2/c1-11-21(12(2)32(31-11)10-13-4-3-5-28-20(13)9-26)30-23(34)15-7-19(22(27)33)29-18-8-17(25)16(24)6-14(15)18/h3-8,23,30,34H,10H2,1-2H3,(H2,27,33).

What are the key properties of 4-[[[1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-hydroxymethyl]-6,7-difluoroquinoline-2-carboxamide?

4-[[[1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-hydroxymethyl]-6,7-difluoroquinoline-2-carboxamide has a molecular weight of 463.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-hydroxymethyl]-6,7-difluoroquinoline-2-carboxamide is sourced from PubChem (CID 123366767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).