1-[2-[(2S,4R)-4-fluoro-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide

C32H27FN8O3 — CID 118322972

IUPAC1-[2-[(2S,4R)-4-fluoro-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=1S/C32H27FN8O3/c33-20-15-27(32(44)39-13-10-22-21-4-1-2-5-24(21)37-25(22)17-39)40(16-20)29(42)18-41-26-8-6-19(7-9-28-35-11-3-12-36-28)14-23(26)30(38-41)31(34)43/h1-6,8,11-12,14,20,27,37H,10,13,15-18H2,(H2,34,43)/t20-,27+/m1/s1
InChIKeyDNRLBUJDCJTNGB-HRFSGMKKSA-N
MW590.62 g/mol
LogP2.33
Rot. Bonds4

About 1-[2-[(2S,4R)-4-fluoro-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (PubChem CID 118322972) has the molecular formula C32H27FN8O3 and a molecular weight of 590.62 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
PubChem CID118322972
Molecular FormulaC32H27FN8O3
Molecular Weight590.62 g/mol
Exact Mass590.22
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=1S/C32H27FN8O3/c33-20-15-27(32(44)39-13-10-22-21-4-1-2-5-24(21)37-25(22)17-39)40(16-20)29(42)18-41-26-8-6-19(7-9-28-35-11-3-12-36-28)14-23(26)30(38-41)31(34)43/h1-6,8,11-12,14,20,27,37H,10,13,15-18H2,(H2,34,43)/t20-,27+/m1/s1
InChIKeyDNRLBUJDCJTNGB-HRFSGMKKSA-N
XLogP2.33
TPSA143.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.62
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (CID 118322972) is 1-[2-[(2S,4R)-4-fluoro-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(C#Cc3ncccn3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
The InChIKey is DNRLBUJDCJTNGB-HRFSGMKKSA-N. The full InChI is InChI=1S/C32H27FN8O3/c33-20-15-27(32(44)39-13-10-22-21-4-1-2-5-24(21)37-25(22)17-39)40(16-20)29(42)18-41-26-8-6-19(7-9-28-35-11-3-12-36-28)14-23(26)30(38-41)31(34)43/h1-6,8,11-12,14,20,27,37H,10,13,15-18H2,(H2,34,43)/t20-,27+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide has a molecular weight of 590.62 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is sourced from PubChem (CID 118322972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).