3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide

C25H27N9O3 — CID 168849984

About 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide

3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 168849984) has the molecular formula C25H27N9O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide
• PubChem CID: 168849984
• Molecular Formula: C25H27N9O3
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.22
• IUPAC Name: 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide
• SMILES: COc1cc(Nc2n[nH]c(-c3ccc(NC(=O)N4CCC(c5cnn(C)c5)C4)cc3)c2C(N)=O)ccn1
• InChI: InChI=1S/C25H27N9O3/c1-33-13-17(12-28-33)16-8-10-34(14-16)25(36)30-18-5-3-15(4-6-18)22-21(23(26)35)24(32-31-22)29-19-7-9-27-20(11-19)37-2/h3-7,9,11-13,16H,8,10,14H2,1-2H3,(H2,26,35)(H,30,36)(H2,27,29,31,32)
• InChIKey: GSHYQEDYUACRMD-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 156.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide?

The IUPAC name of 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide (CID 168849984) is 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide.

What is the SMILES notation for 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide?

The canonical SMILES for 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide is COc1cc(Nc2n[nH]c(-c3ccc(NC(=O)N4CCC(c5cnn(C)c5)C4)cc3)c2C(N)=O)ccn1.

What is the InChIKey of 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide?

The InChIKey is GSHYQEDYUACRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O3/c1-33-13-17(12-28-33)16-8-10-34(14-16)25(36)30-18-5-3-15(4-6-18)22-21(23(26)35)24(32-31-22)29-19-7-9-27-20(11-19)37-2/h3-7,9,11-13,16H,8,10,14H2,1-2H3,(H2,26,35)(H,30,36)(H2,27,29,31,32).

What are the key properties of 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide?

3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 3.08, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 168849984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).