(2R)-1-[4-[(5R,7S)-7-[3-[[(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]cyclopentyl]oxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(propan-2-ylamino)butan-1-one

C52H64ClF5N10O4 — CID 134590801

IUPAC(2R)-1-[4-[(5R,7S)-7-[3-[[(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]cyclopentyl]oxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3OC2CCC(NC[C@@H](C(=O)N3CCN(c4ncnc5c4[C@H](C)C[C@H]5O)CC3)c3ccc(Cl)c(F)c3)C2)CC1)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C52H64ClF5N10O4/c1-29(2)59-12-11-37(36-9-6-33(24-40(36)54)52(56,57)58)50(70)67-17-13-66(14-18-67)49-45-31(4)22-43(47(45)62-28-64-49)72-35-8-7-34(25-35)60-26-38(32-5-10-39(53)41(55)23-32)51(71)68-19-15-65(16-20-68)48-44-30(3)21-42(69)46(44)61-27-63-48/h5-6,9-10,23-24,27-31,34-35,37-38,42-43,59-60,69H,7-8,11-22,25-26H2,1-4H3/t30-,31-,34?,35?,37-,38-,42-,43+/m1/s1
InChIKeyCGAMUOFOHMDFQN-CGFPOBTBSA-N
MW1023.59 g/mol
LogP7.79
Rot. Bonds15

About (2R)-1-[4-[(5R,7S)-7-[3-[[(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]cyclopentyl]oxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(propan-2-ylamino)butan-1-one

(2R)-1-[4-[(5R,7S)-7-[3-[[(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]cyclopentyl]oxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(propan-2-ylamino)butan-1-one (PubChem CID 134590801) has the molecular formula C52H64ClF5N10O4 and a molecular weight of 1023.59 g/mol. Its IUPAC name is (2R)-1-[4-[(5R,7S)-7-[3-[[(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]cyclopentyl]oxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(propan-2-ylamino)butan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[(5R,7S)-7-[3-[[(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]cyclopentyl]oxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(propan-2-ylamino)butan-1-one
PubChem CID134590801
Molecular FormulaC52H64ClF5N10O4
Molecular Weight1023.59 g/mol
Exact Mass1022.47
IUPAC Name(2R)-1-[4-[(5R,7S)-7-[3-[[(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]cyclopentyl]oxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3OC2CCC(NC[C@@H](C(=O)N3CCN(c4ncnc5c4[C@H](C)C[C@H]5O)CC3)c3ccc(Cl)c(F)c3)C2)CC1)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C52H64ClF5N10O4/c1-29(2)59-12-11-37(36-9-6-33(24-40(36)54)52(56,57)58)50(70)67-17-13-66(14-18-67)49-45-31(4)22-43(47(45)62-28-64-49)72-35-8-7-34(25-35)60-26-38(32-5-10-39(53)41(55)23-32)51(71)68-19-15-65(16-20-68)48-44-30(3)21-42(69)46(44)61-27-63-48/h5-6,9-10,23-24,27-31,34-35,37-38,42-43,59-60,69H,7-8,11-22,25-26H2,1-4H3/t30-,31-,34?,35?,37-,38-,42-,43+/m1/s1
InChIKeyCGAMUOFOHMDFQN-CGFPOBTBSA-N
XLogP7.79
TPSA152.18 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.59
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2R)-1-[4-[(5R,7S)-7-[3-[[(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]cyclopentyl]oxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(propan-2-ylamino)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(5R,7S)-7-[3-[[(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]cyclopentyl]oxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(propan-2-ylamino)butan-1-one?
The IUPAC name of (2R)-1-[4-[(5R,7S)-7-[3-[[(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]cyclopentyl]oxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(propan-2-ylamino)butan-1-one (CID 134590801) is (2R)-1-[4-[(5R,7S)-7-[3-[[(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]cyclopentyl]oxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(propan-2-ylamino)butan-1-one.
What is the SMILES notation for (2R)-1-[4-[(5R,7S)-7-[3-[[(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]cyclopentyl]oxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(propan-2-ylamino)butan-1-one?
The canonical SMILES for (2R)-1-[4-[(5R,7S)-7-[3-[[(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]cyclopentyl]oxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(propan-2-ylamino)butan-1-one is CC(C)NCC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3OC2CCC(NC[C@@H](C(=O)N3CCN(c4ncnc5c4[C@H](C)C[C@H]5O)CC3)c3ccc(Cl)c(F)c3)C2)CC1)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of (2R)-1-[4-[(5R,7S)-7-[3-[[(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]cyclopentyl]oxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(propan-2-ylamino)butan-1-one?
The InChIKey is CGAMUOFOHMDFQN-CGFPOBTBSA-N. The full InChI is InChI=1S/C52H64ClF5N10O4/c1-29(2)59-12-11-37(36-9-6-33(24-40(36)54)52(56,57)58)50(70)67-17-13-66(14-18-67)49-45-31(4)22-43(47(45)62-28-64-49)72-35-8-7-34(25-35)60-26-38(32-5-10-39(53)41(55)23-32)51(71)68-19-15-65(16-20-68)48-44-30(3)21-42(69)46(44)61-27-63-48/h5-6,9-10,23-24,27-31,34-35,37-38,42-43,59-60,69H,7-8,11-22,25-26H2,1-4H3/t30-,31-,34?,35?,37-,38-,42-,43+/m1/s1.
What are the key properties of (2R)-1-[4-[(5R,7S)-7-[3-[[(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]cyclopentyl]oxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(propan-2-ylamino)butan-1-one?
(2R)-1-[4-[(5R,7S)-7-[3-[[(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]cyclopentyl]oxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(propan-2-ylamino)butan-1-one has a molecular weight of 1023.59 g/mol, XLogP of 7.79, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(5R,7S)-7-[3-[[(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]cyclopentyl]oxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 134590801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).