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

C29H33F2N7O3S — CID 135240342

IUPAC(2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-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)[C@@H](C)C1
InChIInChI=1S/C29H33F2N7O3S/c1-16-14-38(15-17(2)37(16)4)18(3)28(39)34-23-10-6-8-19-20(12-32-27(19)23)26-21(30)13-33-29(36-26)35-22-9-7-11-24(25(22)31)42(5,40)41/h6-13,16-18,32H,14-15H2,1-5H3,(H,34,39)(H,33,35,36)/t16-,17-,18+/m0/s1
InChIKeyUBBJPLMBNLCPEP-OKZBNKHCSA-N
MW597.69 g/mol
LogP4.40
Rot. Bonds7

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

(2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide (PubChem CID 135240342) has the molecular formula C29H33F2N7O3S and a molecular weight of 597.69 g/mol. Its IUPAC name is (2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide
PubChem CID135240342
Molecular FormulaC29H33F2N7O3S
Molecular Weight597.69 g/mol
Exact Mass597.23
IUPAC Name(2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-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)[C@@H](C)C1
InChIInChI=1S/C29H33F2N7O3S/c1-16-14-38(15-17(2)37(16)4)18(3)28(39)34-23-10-6-8-19-20(12-32-27(19)23)26-21(30)13-33-29(36-26)35-22-9-7-11-24(25(22)31)42(5,40)41/h6-13,16-18,32H,14-15H2,1-5H3,(H,34,39)(H,33,35,36)/t16-,17-,18+/m0/s1
InChIKeyUBBJPLMBNLCPEP-OKZBNKHCSA-N
XLogP4.40
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide?
The IUPAC name of (2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide (CID 135240342) is (2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide.
What is the SMILES notation for (2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide?
The canonical SMILES for (2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-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)[C@@H](C)C1.
What is the InChIKey of (2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide?
The InChIKey is UBBJPLMBNLCPEP-OKZBNKHCSA-N. The full InChI is InChI=1S/C29H33F2N7O3S/c1-16-14-38(15-17(2)37(16)4)18(3)28(39)34-23-10-6-8-19-20(12-32-27(19)23)26-21(30)13-33-29(36-26)35-22-9-7-11-24(25(22)31)42(5,40)41/h6-13,16-18,32H,14-15H2,1-5H3,(H,34,39)(H,33,35,36)/t16-,17-,18+/m0/s1.
What are the key properties of (2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide?
(2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide has a molecular weight of 597.69 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide is sourced from PubChem (CID 135240342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).