3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propan-1-one

C26H31ClF3N5O — CID 155687958

About 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propan-1-one

3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propan-1-one (PubChem CID 155687958) has the molecular formula C26H31ClF3N5O and a molecular weight of 522.02 g/mol. Its IUPAC name is 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propan-1-one
• PubChem CID: 155687958
• Molecular Formula: C26H31ClF3N5O
• Molecular Weight: 522.02 g/mol
• Exact Mass: 521.22
• IUPAC Name: 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propan-1-one
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)N1CC3CCC(C1)N3C)C2)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C26H31ClF3N5O/c1-14(18-4-3-5-19(23(18)28)24(29)30)31-25-20-10-15(11-21(20)32-26(27)33-25)6-9-22(36)35-12-16-7-8-17(13-35)34(16)2/h3-5,14-17,24H,6-13H2,1-2H3,(H,31,32,33)/t14-,15?,16?,17?/m1/s1
• InChIKey: HUNBZGZTRQOLNT-UKBSLWIUSA-N
• XLogP: 5.18
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.02
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propan-1-one?

The IUPAC name of 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propan-1-one (CID 155687958) is 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propan-1-one.

What is the SMILES notation for 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propan-1-one?

The canonical SMILES for 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propan-1-one is C[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)N1CC3CCC(C1)N3C)C2)c1cccc(C(F)F)c1F.

What is the InChIKey of 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propan-1-one?

The InChIKey is HUNBZGZTRQOLNT-UKBSLWIUSA-N. The full InChI is InChI=1S/C26H31ClF3N5O/c1-14(18-4-3-5-19(23(18)28)24(29)30)31-25-20-10-15(11-21(20)32-26(27)33-25)6-9-22(36)35-12-16-7-8-17(13-35)34(16)2/h3-5,14-17,24H,6-13H2,1-2H3,(H,31,32,33)/t14-,15?,16?,17?/m1/s1.

What are the key properties of 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propan-1-one?

3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propan-1-one has a molecular weight of 522.02 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propan-1-one is sourced from PubChem (CID 155687958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).