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

C29H27ClF2N6O4 — CID 118322508

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](CO)c2cccc(Cl)c2F)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C29H27ClF2N6O4/c1-16(40)22-12-37(25-6-5-18(8-21(22)25)35-19-9-33-15-34-10-19)13-27(41)38-11-17(31)7-26(38)29(42)36-24(14-39)20-3-2-4-23(30)28(20)32/h2-6,8-10,12,15,17,24,26,35,39H,7,11,13-14H2,1H3,(H,36,42)/t17-,24+,26+/m1/s1
InChIKeyZYGIDXYHEYEFFB-JWFGRAFASA-N
MW597.02 g/mol
LogP3.96
Rot. Bonds9

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

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322508) has the molecular formula C29H27ClF2N6O4 and a molecular weight of 597.02 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322508
Molecular FormulaC29H27ClF2N6O4
Molecular Weight597.02 g/mol
Exact Mass596.18
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](CO)c2cccc(Cl)c2F)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C29H27ClF2N6O4/c1-16(40)22-12-37(25-6-5-18(8-21(22)25)35-19-9-33-15-34-10-19)13-27(41)38-11-17(31)7-26(38)29(42)36-24(14-39)20-3-2-4-23(30)28(20)32/h2-6,8-10,12,15,17,24,26,35,39H,7,11,13-14H2,1H3,(H,36,42)/t17-,24+,26+/m1/s1
InChIKeyZYGIDXYHEYEFFB-JWFGRAFASA-N
XLogP3.96
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.02
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide (CID 118322508) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-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-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](CO)c2cccc(Cl)c2F)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ZYGIDXYHEYEFFB-JWFGRAFASA-N. The full InChI is InChI=1S/C29H27ClF2N6O4/c1-16(40)22-12-37(25-6-5-18(8-21(22)25)35-19-9-33-15-34-10-19)13-27(41)38-11-17(31)7-26(38)29(42)36-24(14-39)20-3-2-4-23(30)28(20)32/h2-6,8-10,12,15,17,24,26,35,39H,7,11,13-14H2,1H3,(H,36,42)/t17-,24+,26+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 597.02 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).