(2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]propanamide

C28H31F2N7O3S — CID 135240873

IUPAC(2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]propanamide
SMILESC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1C[C@H](C)N[C@@H](C)C1
InChIInChI=1S/C28H31F2N7O3S/c1-15-13-37(14-16(2)33-15)17(3)27(38)34-22-9-5-7-18-19(11-31-26(18)22)25-20(29)12-32-28(36-25)35-21-8-6-10-23(24(21)30)41(4,39)40/h5-12,15-17,31,33H,13-14H2,1-4H3,(H,34,38)(H,32,35,36)/t15-,16-,17+/m0/s1
InChIKeyFWRLZLZAKAACSW-YESZJQIVSA-N
MW583.67 g/mol
LogP4.06
Rot. Bonds7

About (2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]propanamide

(2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]propanamide (PubChem CID 135240873) has the molecular formula C28H31F2N7O3S and a molecular weight of 583.67 g/mol. Its IUPAC name is (2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]propanamide
PubChem CID135240873
Molecular FormulaC28H31F2N7O3S
Molecular Weight583.67 g/mol
Exact Mass583.22
IUPAC Name(2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]propanamide
SMILESC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1C[C@H](C)N[C@@H](C)C1
InChIInChI=1S/C28H31F2N7O3S/c1-15-13-37(14-16(2)33-15)17(3)27(38)34-22-9-5-7-18-19(11-31-26(18)22)25-20(29)12-32-28(36-25)35-21-8-6-10-23(24(21)30)41(4,39)40/h5-12,15-17,31,33H,13-14H2,1-4H3,(H,34,38)(H,32,35,36)/t15-,16-,17+/m0/s1
InChIKeyFWRLZLZAKAACSW-YESZJQIVSA-N
XLogP4.06
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]propanamide?
The IUPAC name of (2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]propanamide (CID 135240873) is (2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]propanamide.
What is the SMILES notation for (2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]propanamide?
The canonical SMILES for (2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]propanamide is C[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1C[C@H](C)N[C@@H](C)C1.
What is the InChIKey of (2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]propanamide?
The InChIKey is FWRLZLZAKAACSW-YESZJQIVSA-N. The full InChI is InChI=1S/C28H31F2N7O3S/c1-15-13-37(14-16(2)33-15)17(3)27(38)34-22-9-5-7-18-19(11-31-26(18)22)25-20(29)12-32-28(36-25)35-21-8-6-10-23(24(21)30)41(4,39)40/h5-12,15-17,31,33H,13-14H2,1-4H3,(H,34,38)(H,32,35,36)/t15-,16-,17+/m0/s1.
What are the key properties of (2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]propanamide?
(2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]propanamide has a molecular weight of 583.67 g/mol, XLogP of 4.06, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]propanamide is sourced from PubChem (CID 135240873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).