1-[5-fluoro-2-(hydroxymethyl)-3-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide

C₃₅H₄₀FN₉O₄ — CID 121263661

About 1-[5-fluoro-2-(hydroxymethyl)-3-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide

1-[5-fluoro-2-(hydroxymethyl)-3-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide (PubChem CID 121263661) has the molecular formula C₃₅H₄₀FN₉O₄ and a molecular weight of 669.76 g/mol. Its IUPAC name is 1-[5-fluoro-2-(hydroxymethyl)-3-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-fluoro-2-(hydroxymethyl)-3-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide
• PubChem CID: 121263661
• Molecular Formula: C₃₅H₄₀FN₉O₄
• Molecular Weight: 669.76 g/mol
• Exact Mass: 669.32
• IUPAC Name: 1-[5-fluoro-2-(hydroxymethyl)-3-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide
• SMILES: C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2nn(-c3cc(F)cc(N4CCc5c(cc6n5CCCC6)C4=O)c3CO)cc2C(N)=O)nc1
• InChI: InChI=1S/C35H40FN9O4/c1-21-16-41(25-19-49-20-25)10-11-42(21)24-5-6-32(38-15-24)39-34-27(33(37)47)17-45(40-34)31-13-22(36)12-30(28(31)18-46)44-9-7-29-26(35(44)48)14-23-4-2-3-8-43(23)29/h5-6,12-15,17,21,25,46H,2-4,7-11,16,18-20H2,1H3,(H2,37,47)(H,38,39,40)/t21-/m0/s1
• InChIKey: GPDQASWQJAHWKE-NRFANRHFSA-N
• XLogP: 2.99
• TPSA: 147.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.76
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(hydroxymethyl)-3-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide?

The IUPAC name of 1-[5-fluoro-2-(hydroxymethyl)-3-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide (CID 121263661) is 1-[5-fluoro-2-(hydroxymethyl)-3-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[5-fluoro-2-(hydroxymethyl)-3-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide?

The canonical SMILES for 1-[5-fluoro-2-(hydroxymethyl)-3-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2nn(-c3cc(F)cc(N4CCc5c(cc6n5CCCC6)C4=O)c3CO)cc2C(N)=O)nc1.

What is the InChIKey of 1-[5-fluoro-2-(hydroxymethyl)-3-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide?

The InChIKey is GPDQASWQJAHWKE-NRFANRHFSA-N. The full InChI is InChI=1S/C35H40FN9O4/c1-21-16-41(25-19-49-20-25)10-11-42(21)24-5-6-32(38-15-24)39-34-27(33(37)47)17-45(40-34)31-13-22(36)12-30(28(31)18-46)44-9-7-29-26(35(44)48)14-23-4-2-3-8-43(23)29/h5-6,12-15,17,21,25,46H,2-4,7-11,16,18-20H2,1H3,(H2,37,47)(H,38,39,40)/t21-/m0/s1.

What are the key properties of 1-[5-fluoro-2-(hydroxymethyl)-3-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide?

1-[5-fluoro-2-(hydroxymethyl)-3-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide has a molecular weight of 669.76 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-2-(hydroxymethyl)-3-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 121263661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121263661 — identifiers, structure, computed properties (public domain)

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