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

C32H37ClF6N8O2 — CID 42633353

IUPAC1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-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(N3CC[C@H](O)C3)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl
InChIInChI=1S/C32H37ClF6N8O2/c1-2-22-12-23(17-46(22)28-27(33)15-42-30(43-28)44-6-3-25(48)4-7-44)47(29-40-13-24(14-41-29)45-8-5-26(49)18-45)16-19-9-20(31(34,35)36)11-21(10-19)32(37,38)39/h9-11,13-15,22-23,25-26,48-49H,2-8,12,16-18H2,1H3/t22-,23+,26+/m1/s1
InChIKeyJAIUBBCTJRTYQB-UMFSSWHCSA-N
MW715.14 g/mol
LogP5.55
Rot. Bonds8

About 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-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-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol (PubChem CID 42633353) has the molecular formula C32H37ClF6N8O2 and a molecular weight of 715.14 g/mol. Its IUPAC name is 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-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-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol
PubChem CID42633353
Molecular FormulaC32H37ClF6N8O2
Molecular Weight715.14 g/mol
Exact Mass714.26
IUPAC Name1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-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(N3CC[C@H](O)C3)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl
InChIInChI=1S/C32H37ClF6N8O2/c1-2-22-12-23(17-46(22)28-27(33)15-42-30(43-28)44-6-3-25(48)4-7-44)47(29-40-13-24(14-41-29)45-8-5-26(49)18-45)16-19-9-20(31(34,35)36)11-21(10-19)32(37,38)39/h9-11,13-15,22-23,25-26,48-49H,2-8,12,16-18H2,1H3/t22-,23+,26+/m1/s1
InChIKeyJAIUBBCTJRTYQB-UMFSSWHCSA-N
XLogP5.55
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.14
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol with MolForge

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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-[(3S)-3-hydroxypyrrolidin-1-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-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol (CID 42633353) is 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-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-[(3S)-3-hydroxypyrrolidin-1-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-[(3S)-3-hydroxypyrrolidin-1-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(N3CC[C@H](O)C3)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl.
What is the InChIKey of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol?
The InChIKey is JAIUBBCTJRTYQB-UMFSSWHCSA-N. The full InChI is InChI=1S/C32H37ClF6N8O2/c1-2-22-12-23(17-46(22)28-27(33)15-42-30(43-28)44-6-3-25(48)4-7-44)47(29-40-13-24(14-41-29)45-8-5-26(49)18-45)16-19-9-20(31(34,35)36)11-21(10-19)32(37,38)39/h9-11,13-15,22-23,25-26,48-49H,2-8,12,16-18H2,1H3/t22-,23+,26+/m1/s1.
What are the key properties of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-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-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol has a molecular weight of 715.14 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 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-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 42633353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).