2-[[5-chloro-2-[[2-oxo-4-(3,3,3-trifluoropropyl)-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide

C24H22ClF4N7O2 — CID 25159285

About 2-[[5-chloro-2-[[2-oxo-4-(3,3,3-trifluoropropyl)-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide

2-[[5-chloro-2-[[2-oxo-4-(3,3,3-trifluoropropyl)-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (PubChem CID 25159285) has the molecular formula C24H22ClF4N7O2 and a molecular weight of 551.93 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[2-oxo-4-(3,3,3-trifluoropropyl)-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[[2-oxo-4-(3,3,3-trifluoropropyl)-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
• PubChem CID: 25159285
• Molecular Formula: C24H22ClF4N7O2
• Molecular Weight: 551.93 g/mol
• Exact Mass: 551.15
• IUPAC Name: 2-[[5-chloro-2-[[2-oxo-4-(3,3,3-trifluoropropyl)-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CN(CCC(F)(F)F)C3)ncc1Cl
• InChI: InChI=1S/C24H22ClF4N7O2/c1-30-22(38)15-3-2-4-17(26)20(15)34-21-16(25)10-31-23(35-21)32-14-6-5-13-11-36(8-7-24(27,28)29)12-19(37)33-18(13)9-14/h2-6,9-10H,7-8,11-12H2,1H3,(H,30,38)(H,33,37)(H2,31,32,34,35)
• InChIKey: QLVAQGBNQXTMTO-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 111.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.93
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[2-oxo-4-(3,3,3-trifluoropropyl)-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?

The IUPAC name of 2-[[5-chloro-2-[[2-oxo-4-(3,3,3-trifluoropropyl)-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (CID 25159285) is 2-[[5-chloro-2-[[2-oxo-4-(3,3,3-trifluoropropyl)-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.

What is the SMILES notation for 2-[[5-chloro-2-[[2-oxo-4-(3,3,3-trifluoropropyl)-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?

The canonical SMILES for 2-[[5-chloro-2-[[2-oxo-4-(3,3,3-trifluoropropyl)-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CN(CCC(F)(F)F)C3)ncc1Cl.

What is the InChIKey of 2-[[5-chloro-2-[[2-oxo-4-(3,3,3-trifluoropropyl)-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?

The InChIKey is QLVAQGBNQXTMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF4N7O2/c1-30-22(38)15-3-2-4-17(26)20(15)34-21-16(25)10-31-23(35-21)32-14-6-5-13-11-36(8-7-24(27,28)29)12-19(37)33-18(13)9-14/h2-6,9-10H,7-8,11-12H2,1H3,(H,30,38)(H,33,37)(H2,31,32,34,35).

What are the key properties of 2-[[5-chloro-2-[[2-oxo-4-(3,3,3-trifluoropropyl)-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?

2-[[5-chloro-2-[[2-oxo-4-(3,3,3-trifluoropropyl)-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide has a molecular weight of 551.93 g/mol, XLogP of 4.82, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[[2-oxo-4-(3,3,3-trifluoropropyl)-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 25159285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).