3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(3-methoxy-1-methylpyrrolidin-3-yl)propan-1-one

C25H30ClF3N4O2 — CID 155687210

About 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(3-methoxy-1-methylpyrrolidin-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-(3-methoxy-1-methylpyrrolidin-3-yl)propan-1-one (PubChem CID 155687210) has the molecular formula C25H30ClF3N4O2 and a molecular weight of 510.99 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-(3-methoxy-1-methylpyrrolidin-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-(3-methoxy-1-methylpyrrolidin-3-yl)propan-1-one
• PubChem CID: 155687210
• Molecular Formula: C25H30ClF3N4O2
• Molecular Weight: 510.99 g/mol
• Exact Mass: 510.20
• IUPAC Name: 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(3-methoxy-1-methylpyrrolidin-3-yl)propan-1-one
• SMILES: COC1(C(=O)CCC2Cc3nc(Cl)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3C2)CCN(C)C1
• InChI: InChI=1S/C25H30ClF3N4O2/c1-14(16-5-4-6-17(21(16)27)22(28)29)30-23-18-11-15(12-19(18)31-24(26)32-23)7-8-20(34)25(35-3)9-10-33(2)13-25/h4-6,14-15,22H,7-13H2,1-3H3,(H,30,31,32)/t14-,15?,25?/m1/s1
• InChIKey: NDAXCFQZCDHOQY-ARMSBBFXSA-N
• XLogP: 5.16
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.99
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-methoxy-1-methylpyrrolidin-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-(3-methoxy-1-methylpyrrolidin-3-yl)propan-1-one (CID 155687210) is 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(3-methoxy-1-methylpyrrolidin-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-(3-methoxy-1-methylpyrrolidin-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-(3-methoxy-1-methylpyrrolidin-3-yl)propan-1-one is COC1(C(=O)CCC2Cc3nc(Cl)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3C2)CCN(C)C1.

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-(3-methoxy-1-methylpyrrolidin-3-yl)propan-1-one?

The InChIKey is NDAXCFQZCDHOQY-ARMSBBFXSA-N. The full InChI is InChI=1S/C25H30ClF3N4O2/c1-14(16-5-4-6-17(21(16)27)22(28)29)30-23-18-11-15(12-19(18)31-24(26)32-23)7-8-20(34)25(35-3)9-10-33(2)13-25/h4-6,14-15,22H,7-13H2,1-3H3,(H,30,31,32)/t14-,15?,25?/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-(3-methoxy-1-methylpyrrolidin-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-(3-methoxy-1-methylpyrrolidin-3-yl)propan-1-one has a molecular weight of 510.99 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3-methoxy-1-methylpyrrolidin-3-yl)propan-1-one is sourced from PubChem (CID 155687210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).