1-[2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2,5,6-tetrahydropyrimidin-6-yl]piperidin-4-ol

C29H33F5N6O4S2 — CID 134372713

IUPAC1-[2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2,5,6-tetrahydropyrimidin-6-yl]piperidin-4-ol
SMILESCOC1C(Nc2cc(C)[nH]n2)=NC(Sc2ccc(S(=O)(=O)C(C)(C)c3c(F)c(F)cc(F)c3F)cc2F)NC1N1CCC(O)CC1
InChIInChI=1S/C29H33F5N6O4S2/c1-14-11-21(39-38-14)35-26-25(44-4)27(40-9-7-15(41)8-10-40)37-28(36-26)45-20-6-5-16(12-17(20)30)46(42,43)29(2,3)22-23(33)18(31)13-19(32)24(22)34/h5-6,11-13,15,25,27-28,37,41H,7-10H2,1-4H3,(H2,35,36,38,39)
InChIKeyWANORNUYCQXUKX-UHFFFAOYSA-N
MW688.75 g/mol
LogP4.41
Rot. Bonds8

About 1-[2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2,5,6-tetrahydropyrimidin-6-yl]piperidin-4-ol

1-[2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2,5,6-tetrahydropyrimidin-6-yl]piperidin-4-ol (PubChem CID 134372713) has the molecular formula C29H33F5N6O4S2 and a molecular weight of 688.75 g/mol. Its IUPAC name is 1-[2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2,5,6-tetrahydropyrimidin-6-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2,5,6-tetrahydropyrimidin-6-yl]piperidin-4-ol
PubChem CID134372713
Molecular FormulaC29H33F5N6O4S2
Molecular Weight688.75 g/mol
Exact Mass688.19
IUPAC Name1-[2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2,5,6-tetrahydropyrimidin-6-yl]piperidin-4-ol
SMILESCOC1C(Nc2cc(C)[nH]n2)=NC(Sc2ccc(S(=O)(=O)C(C)(C)c3c(F)c(F)cc(F)c3F)cc2F)NC1N1CCC(O)CC1
InChIInChI=1S/C29H33F5N6O4S2/c1-14-11-21(39-38-14)35-26-25(44-4)27(40-9-7-15(41)8-10-40)37-28(36-26)45-20-6-5-16(12-17(20)30)46(42,43)29(2,3)22-23(33)18(31)13-19(32)24(22)34/h5-6,11-13,15,25,27-28,37,41H,7-10H2,1-4H3,(H2,35,36,38,39)
InChIKeyWANORNUYCQXUKX-UHFFFAOYSA-N
XLogP4.41
TPSA131.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.75
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2,5,6-tetrahydropyrimidin-6-yl]piperidin-4-ol?
The IUPAC name of 1-[2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2,5,6-tetrahydropyrimidin-6-yl]piperidin-4-ol (CID 134372713) is 1-[2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2,5,6-tetrahydropyrimidin-6-yl]piperidin-4-ol.
What is the SMILES notation for 1-[2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2,5,6-tetrahydropyrimidin-6-yl]piperidin-4-ol?
The canonical SMILES for 1-[2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2,5,6-tetrahydropyrimidin-6-yl]piperidin-4-ol is COC1C(Nc2cc(C)[nH]n2)=NC(Sc2ccc(S(=O)(=O)C(C)(C)c3c(F)c(F)cc(F)c3F)cc2F)NC1N1CCC(O)CC1.
What is the InChIKey of 1-[2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2,5,6-tetrahydropyrimidin-6-yl]piperidin-4-ol?
The InChIKey is WANORNUYCQXUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F5N6O4S2/c1-14-11-21(39-38-14)35-26-25(44-4)27(40-9-7-15(41)8-10-40)37-28(36-26)45-20-6-5-16(12-17(20)30)46(42,43)29(2,3)22-23(33)18(31)13-19(32)24(22)34/h5-6,11-13,15,25,27-28,37,41H,7-10H2,1-4H3,(H2,35,36,38,39).
What are the key properties of 1-[2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2,5,6-tetrahydropyrimidin-6-yl]piperidin-4-ol?
1-[2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2,5,6-tetrahydropyrimidin-6-yl]piperidin-4-ol has a molecular weight of 688.75 g/mol, XLogP of 4.41, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-fluoro-4-[2-(2,3,5,6-tetrafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2,5,6-tetrahydropyrimidin-6-yl]piperidin-4-ol is sourced from PubChem (CID 134372713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).