1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[2-(oxan-2-yl)-3H-pyrazol-2-ium-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol

C36H41ClF6N9O2+ — CID 59614343

IUPAC1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[2-(oxan-2-yl)-3H-pyrazol-2-ium-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C3=CN=[N+](C4CCCCO4)C3)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl
InChIInChI=1S/C36H41ClF6N9O2/c1-2-27-14-28(21-50(27)32-30(37)18-46-34(48-32)49-8-6-29(53)7-9-49)51(19-22-11-25(35(38,39)40)13-26(12-22)36(41,42)43)33-44-15-23(16-45-33)24-17-47-52(20-24)31-5-3-4-10-54-31/h11-13,15-18,27-29,31,53H,2-10,14,19-21H2,1H3/q+1/t27-,28+,31?/m1/s1
InChIKeyKFDNVDGPGOGAJX-HDYHSKNASA-N
MW781.23 g/mol
LogP7.33
Rot. Bonds9

About 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[2-(oxan-2-yl)-3H-pyrazol-2-ium-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol

1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[2-(oxan-2-yl)-3H-pyrazol-2-ium-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol (PubChem CID 59614343) has the molecular formula C36H41ClF6N9O2+ and a molecular weight of 781.23 g/mol. Its IUPAC name is 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[2-(oxan-2-yl)-3H-pyrazol-2-ium-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[2-(oxan-2-yl)-3H-pyrazol-2-ium-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol
PubChem CID59614343
Molecular FormulaC36H41ClF6N9O2+
Molecular Weight781.23 g/mol
Exact Mass780.30
IUPAC Name1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[2-(oxan-2-yl)-3H-pyrazol-2-ium-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C3=CN=[N+](C4CCCCO4)C3)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl
InChIInChI=1S/C36H41ClF6N9O2/c1-2-27-14-28(21-50(27)32-30(37)18-46-34(48-32)49-8-6-29(53)7-9-49)51(19-22-11-25(35(38,39)40)13-26(12-22)36(41,42)43)33-44-15-23(16-45-33)24-17-47-52(20-24)31-5-3-4-10-54-31/h11-13,15-18,27-29,31,53H,2-10,14,19-21H2,1H3/q+1/t27-,28+,31?/m1/s1
InChIKeyKFDNVDGPGOGAJX-HDYHSKNASA-N
XLogP7.33
TPSA106.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.23
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[2-(oxan-2-yl)-3H-pyrazol-2-ium-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[2-(oxan-2-yl)-3H-pyrazol-2-ium-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol (CID 59614343) is 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[2-(oxan-2-yl)-3H-pyrazol-2-ium-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[2-(oxan-2-yl)-3H-pyrazol-2-ium-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[2-(oxan-2-yl)-3H-pyrazol-2-ium-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C3=CN=[N+](C4CCCCO4)C3)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl.
What is the InChIKey of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[2-(oxan-2-yl)-3H-pyrazol-2-ium-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol?
The InChIKey is KFDNVDGPGOGAJX-HDYHSKNASA-N. The full InChI is InChI=1S/C36H41ClF6N9O2/c1-2-27-14-28(21-50(27)32-30(37)18-46-34(48-32)49-8-6-29(53)7-9-49)51(19-22-11-25(35(38,39)40)13-26(12-22)36(41,42)43)33-44-15-23(16-45-33)24-17-47-52(20-24)31-5-3-4-10-54-31/h11-13,15-18,27-29,31,53H,2-10,14,19-21H2,1H3/q+1/t27-,28+,31?/m1/s1.
What are the key properties of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[2-(oxan-2-yl)-3H-pyrazol-2-ium-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol?
1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[2-(oxan-2-yl)-3H-pyrazol-2-ium-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol has a molecular weight of 781.23 g/mol, XLogP of 7.33, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[2-(oxan-2-yl)-3H-pyrazol-2-ium-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 59614343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).