(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C33H27ClF2N6O3 — CID 118323701

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ncccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H27ClF2N6O3/c1-18(43)25-16-41(28-9-8-20(11-24(25)28)21-13-38-19(2)39-14-21)17-30(44)42-15-22(35)12-29(42)33(45)40-27-7-3-5-23(31(27)36)32-26(34)6-4-10-37-32/h3-11,13-14,16,22,29H,12,15,17H2,1-2H3,(H,40,45)/t22-,29+/m1/s1
InChIKeyNDFKWKHKSOGTII-MNNSJKJDSA-N
MW629.07 g/mol
LogP6.04
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323701) has the molecular formula C33H27ClF2N6O3 and a molecular weight of 629.07 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323701
Molecular FormulaC33H27ClF2N6O3
Molecular Weight629.07 g/mol
Exact Mass628.18
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ncccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H27ClF2N6O3/c1-18(43)25-16-41(28-9-8-20(11-24(25)28)21-13-38-19(2)39-14-21)17-30(44)42-15-22(35)12-29(42)33(45)40-27-7-3-5-23(31(27)36)32-26(34)6-4-10-37-32/h3-11,13-14,16,22,29H,12,15,17H2,1-2H3,(H,40,45)/t22-,29+/m1/s1
InChIKeyNDFKWKHKSOGTII-MNNSJKJDSA-N
XLogP6.04
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.07
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118323701) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ncccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is NDFKWKHKSOGTII-MNNSJKJDSA-N. The full InChI is InChI=1S/C33H27ClF2N6O3/c1-18(43)25-16-41(28-9-8-20(11-24(25)28)21-13-38-19(2)39-14-21)17-30(44)42-15-22(35)12-29(42)33(45)40-27-7-3-5-23(31(27)36)32-26(34)6-4-10-37-32/h3-11,13-14,16,22,29H,12,15,17H2,1-2H3,(H,40,45)/t22-,29+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 629.07 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).