(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-(7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]propanamide

C25H23F2N5O2S — CID 25173278

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-(7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(-c2cn3c4c(sc3n2)CNCC4)cc1
InChIInChI=1S/C25H23F2N5O2S/c1-14(29-23(33)10-15-8-17(26)11-18(27)9-15)24(34)30-19-4-2-16(3-5-19)20-13-32-21-6-7-28-12-22(21)35-25(32)31-20/h2-5,8-9,11,13-14,28H,6-7,10,12H2,1H3,(H,29,33)(H,30,34)/t14-/m0/s1
InChIKeyBGCGRWQAMAUOPG-AWEZNQCLSA-N
MW495.56 g/mol
LogP3.67
Rot. Bonds6

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-(7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]propanamide

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-(7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]propanamide (PubChem CID 25173278) has the molecular formula C25H23F2N5O2S and a molecular weight of 495.56 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-(7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-(7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]propanamide
PubChem CID25173278
Molecular FormulaC25H23F2N5O2S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-(7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(-c2cn3c4c(sc3n2)CNCC4)cc1
InChIInChI=1S/C25H23F2N5O2S/c1-14(29-23(33)10-15-8-17(26)11-18(27)9-15)24(34)30-19-4-2-16(3-5-19)20-13-32-21-6-7-28-12-22(21)35-25(32)31-20/h2-5,8-9,11,13-14,28H,6-7,10,12H2,1H3,(H,29,33)(H,30,34)/t14-/m0/s1
InChIKeyBGCGRWQAMAUOPG-AWEZNQCLSA-N
XLogP3.67
TPSA87.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-(7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]propanamide 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)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-(7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]propanamide?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-(7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]propanamide (CID 25173278) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-(7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-(7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-(7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]propanamide is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(-c2cn3c4c(sc3n2)CNCC4)cc1.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-(7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]propanamide?
The InChIKey is BGCGRWQAMAUOPG-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H23F2N5O2S/c1-14(29-23(33)10-15-8-17(26)11-18(27)9-15)24(34)30-19-4-2-16(3-5-19)20-13-32-21-6-7-28-12-22(21)35-25(32)31-20/h2-5,8-9,11,13-14,28H,6-7,10,12H2,1H3,(H,29,33)(H,30,34)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-(7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]propanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-(7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]propanamide has a molecular weight of 495.56 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-(7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]propanamide is sourced from PubChem (CID 25173278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).