(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C33H27ClF2N6O3 — CID 118322544

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C33H27ClF2N6O3/c1-19(43)26-16-41(29-10-9-21(12-25(26)29)39-22-13-37-18-38-14-22)17-31(44)42-15-20(35)11-30(42)33(45)40-28-8-4-6-24(32(28)36)23-5-2-3-7-27(23)34/h2-10,12-14,16,18,20,30,39H,11,15,17H2,1H3,(H,40,45)/t20-,30+/m1/s1
InChIKeyRKJKLXSEXCNGRV-KEEVHDRGSA-N
MW629.07 g/mol
LogP6.41
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322544) 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-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322544
Molecular FormulaC33H27ClF2N6O3
Molecular Weight629.07 g/mol
Exact Mass628.18
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C33H27ClF2N6O3/c1-19(43)26-16-41(29-10-9-21(12-25(26)29)39-22-13-37-18-38-14-22)17-31(44)42-15-20(35)11-30(42)33(45)40-28-8-4-6-24(32(28)36)23-5-2-3-7-27(23)34/h2-10,12-14,16,18,20,30,39H,11,15,17H2,1H3,(H,40,45)/t20-,30+/m1/s1
InChIKeyRKJKLXSEXCNGRV-KEEVHDRGSA-N
XLogP6.41
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.07
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118322544) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is RKJKLXSEXCNGRV-KEEVHDRGSA-N. The full InChI is InChI=1S/C33H27ClF2N6O3/c1-19(43)26-16-41(29-10-9-21(12-25(26)29)39-22-13-37-18-38-14-22)17-31(44)42-15-20(35)11-30(42)33(45)40-28-8-4-6-24(32(28)36)23-5-2-3-7-27(23)34/h2-10,12-14,16,18,20,30,39H,11,15,17H2,1H3,(H,40,45)/t20-,30+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 629.07 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).