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

C28H25ClF2N6O3 — CID 118322582

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chloro-5-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cc(F)cc(Cl)c2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C28H25ClF2N6O3/c1-16(38)24-13-36(25-3-2-21(8-23(24)25)35-22-10-32-15-33-11-22)14-27(39)37-12-20(31)7-26(37)28(40)34-9-17-4-18(29)6-19(30)5-17/h2-6,8,10-11,13,15,20,26,35H,7,9,12,14H2,1H3,(H,34,40)/t20-,26+/m1/s1
InChIKeyWVOBBOGINQAHSV-IBVKSMDESA-N
MW567.00 g/mol
LogP4.43
Rot. Bonds8

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

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chloro-5-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322582) has the molecular formula C28H25ClF2N6O3 and a molecular weight of 567.00 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chloro-5-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chloro-5-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322582
Molecular FormulaC28H25ClF2N6O3
Molecular Weight567.00 g/mol
Exact Mass566.16
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chloro-5-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cc(F)cc(Cl)c2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C28H25ClF2N6O3/c1-16(38)24-13-36(25-3-2-21(8-23(24)25)35-22-10-32-15-33-11-22)14-27(39)37-12-20(31)7-26(37)28(40)34-9-17-4-18(29)6-19(30)5-17/h2-6,8,10-11,13,15,20,26,35H,7,9,12,14H2,1H3,(H,34,40)/t20-,26+/m1/s1
InChIKeyWVOBBOGINQAHSV-IBVKSMDESA-N
XLogP4.43
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.00
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-chloro-5-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chloro-5-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118322582) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chloro-5-fluorophenyl)methyl]-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-chloro-5-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chloro-5-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cc(F)cc(Cl)c2)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chloro-5-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is WVOBBOGINQAHSV-IBVKSMDESA-N. The full InChI is InChI=1S/C28H25ClF2N6O3/c1-16(38)24-13-36(25-3-2-21(8-23(24)25)35-22-10-32-15-33-11-22)14-27(39)37-12-20(31)7-26(37)28(40)34-9-17-4-18(29)6-19(30)5-17/h2-6,8,10-11,13,15,20,26,35H,7,9,12,14H2,1H3,(H,34,40)/t20-,26+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chloro-5-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(3-chloro-5-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 567.00 g/mol, XLogP of 4.43, 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-chloro-5-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).