1-[[3-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]oxetan-3-yl]methyl]-5-[methyl(pyrimidin-5-yl)amino]indazole-3-carboxamide

C27H27BrFN9O3 — CID 140882484

IUPAC1-[[3-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]oxetan-3-yl]methyl]-5-[methyl(pyrimidin-5-yl)amino]indazole-3-carboxamide
SMILESCN(c1cncnc1)c1ccc2c(c1)c(C(N)=O)nn2CC1(N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)COC1
InChIInChI=1S/C27H27BrFN9O3/c1-36(18-9-31-15-32-10-18)17-5-6-20-19(8-17)24(25(30)39)35-38(20)12-27(13-41-14-27)37-11-16(29)7-21(37)26(40)34-23-4-2-3-22(28)33-23/h2-6,8-10,15-16,21H,7,11-14H2,1H3,(H2,30,39)(H,33,34,40)/t16-,21+/m1/s1
InChIKeyXPMVOTZUXNFXPW-IERDGZPVSA-N
MW624.48 g/mol
LogP2.67
Rot. Bonds8

About 1-[[3-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]oxetan-3-yl]methyl]-5-[methyl(pyrimidin-5-yl)amino]indazole-3-carboxamide

1-[[3-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]oxetan-3-yl]methyl]-5-[methyl(pyrimidin-5-yl)amino]indazole-3-carboxamide (PubChem CID 140882484) has the molecular formula C27H27BrFN9O3 and a molecular weight of 624.48 g/mol. Its IUPAC name is 1-[[3-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]oxetan-3-yl]methyl]-5-[methyl(pyrimidin-5-yl)amino]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[[3-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]oxetan-3-yl]methyl]-5-[methyl(pyrimidin-5-yl)amino]indazole-3-carboxamide
PubChem CID140882484
Molecular FormulaC27H27BrFN9O3
Molecular Weight624.48 g/mol
Exact Mass623.14
IUPAC Name1-[[3-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]oxetan-3-yl]methyl]-5-[methyl(pyrimidin-5-yl)amino]indazole-3-carboxamide
SMILESCN(c1cncnc1)c1ccc2c(c1)c(C(N)=O)nn2CC1(N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)COC1
InChIInChI=1S/C27H27BrFN9O3/c1-36(18-9-31-15-32-10-18)17-5-6-20-19(8-17)24(25(30)39)35-38(20)12-27(13-41-14-27)37-11-16(29)7-21(37)26(40)34-23-4-2-3-22(28)33-23/h2-6,8-10,15-16,21H,7,11-14H2,1H3,(H2,30,39)(H,33,34,40)/t16-,21+/m1/s1
InChIKeyXPMVOTZUXNFXPW-IERDGZPVSA-N
XLogP2.67
TPSA144.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]oxetan-3-yl]methyl]-5-[methyl(pyrimidin-5-yl)amino]indazole-3-carboxamide?
The IUPAC name of 1-[[3-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]oxetan-3-yl]methyl]-5-[methyl(pyrimidin-5-yl)amino]indazole-3-carboxamide (CID 140882484) is 1-[[3-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]oxetan-3-yl]methyl]-5-[methyl(pyrimidin-5-yl)amino]indazole-3-carboxamide.
What is the SMILES notation for 1-[[3-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]oxetan-3-yl]methyl]-5-[methyl(pyrimidin-5-yl)amino]indazole-3-carboxamide?
The canonical SMILES for 1-[[3-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]oxetan-3-yl]methyl]-5-[methyl(pyrimidin-5-yl)amino]indazole-3-carboxamide is CN(c1cncnc1)c1ccc2c(c1)c(C(N)=O)nn2CC1(N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)COC1.
What is the InChIKey of 1-[[3-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]oxetan-3-yl]methyl]-5-[methyl(pyrimidin-5-yl)amino]indazole-3-carboxamide?
The InChIKey is XPMVOTZUXNFXPW-IERDGZPVSA-N. The full InChI is InChI=1S/C27H27BrFN9O3/c1-36(18-9-31-15-32-10-18)17-5-6-20-19(8-17)24(25(30)39)35-38(20)12-27(13-41-14-27)37-11-16(29)7-21(37)26(40)34-23-4-2-3-22(28)33-23/h2-6,8-10,15-16,21H,7,11-14H2,1H3,(H2,30,39)(H,33,34,40)/t16-,21+/m1/s1.
What are the key properties of 1-[[3-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]oxetan-3-yl]methyl]-5-[methyl(pyrimidin-5-yl)amino]indazole-3-carboxamide?
1-[[3-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]oxetan-3-yl]methyl]-5-[methyl(pyrimidin-5-yl)amino]indazole-3-carboxamide has a molecular weight of 624.48 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]oxetan-3-yl]methyl]-5-[methyl(pyrimidin-5-yl)amino]indazole-3-carboxamide is sourced from PubChem (CID 140882484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).