1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide

C34H30ClFN6O3 — CID 123571282

IUPAC1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(C)CC2C(=O)Nc2cccc(-c3ncccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H30ClFN6O3/c1-19-12-30(34(45)40-28-8-4-6-24(32(28)36)33-27(35)7-5-11-37-33)42(16-19)31(44)18-41-17-26(20(2)43)25-13-22(9-10-29(25)41)23-14-38-21(3)39-15-23/h4-11,13-15,17,19,30H,12,16,18H2,1-3H3,(H,40,45)
InChIKeyBCGFKRGXXAKSTC-UHFFFAOYSA-N
MW625.10 g/mol
LogP6.34
Rot. Bonds7

About 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide

1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 123571282) has the molecular formula C34H30ClFN6O3 and a molecular weight of 625.10 g/mol. Its IUPAC name is 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide
PubChem CID123571282
Molecular FormulaC34H30ClFN6O3
Molecular Weight625.10 g/mol
Exact Mass624.21
IUPAC Name1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(C)CC2C(=O)Nc2cccc(-c3ncccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H30ClFN6O3/c1-19-12-30(34(45)40-28-8-4-6-24(32(28)36)33-27(35)7-5-11-37-33)42(16-19)31(44)18-41-17-26(20(2)43)25-13-22(9-10-29(25)41)23-14-38-21(3)39-15-23/h4-11,13-15,17,19,30H,12,16,18H2,1-3H3,(H,40,45)
InChIKeyBCGFKRGXXAKSTC-UHFFFAOYSA-N
XLogP6.34
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.10
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide (CID 123571282) is 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(C)CC2C(=O)Nc2cccc(-c3ncccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide?
The InChIKey is BCGFKRGXXAKSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClFN6O3/c1-19-12-30(34(45)40-28-8-4-6-24(32(28)36)33-27(35)7-5-11-37-33)42(16-19)31(44)18-41-17-26(20(2)43)25-13-22(9-10-29(25)41)23-14-38-21(3)39-15-23/h4-11,13-15,17,19,30H,12,16,18H2,1-3H3,(H,40,45).
What are the key properties of 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide?
1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 625.10 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123571282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).