(2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-ol

C35H45F4N5O2S — CID 69078654

IUPAC(2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-ol
SMILESCOc1ccc(C2CCN(C[C@H](O)Cn3nc(-c4ccc(C(F)(F)F)c(SCCN5CCC(F)CC5)c4)c4c3CCNC4)CC2)cc1
InChIInChI=1S/C35H45F4N5O2S/c1-46-29-5-2-24(3-6-29)25-9-14-43(15-10-25)22-28(45)23-44-32-8-13-40-21-30(32)34(41-44)26-4-7-31(35(37,38)39)33(20-26)47-19-18-42-16-11-27(36)12-17-42/h2-7,20,25,27-28,40,45H,8-19,21-23H2,1H3/t28-/m0/s1
InChIKeyBZRRJBSVORDVTL-NDEPHWFRSA-N
MW675.84 g/mol
LogP5.99
Rot. Bonds11

About (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-ol

(2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-ol (PubChem CID 69078654) has the molecular formula C35H45F4N5O2S and a molecular weight of 675.84 g/mol. Its IUPAC name is (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-ol
PubChem CID69078654
Molecular FormulaC35H45F4N5O2S
Molecular Weight675.84 g/mol
Exact Mass675.32
IUPAC Name(2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-ol
SMILESCOc1ccc(C2CCN(C[C@H](O)Cn3nc(-c4ccc(C(F)(F)F)c(SCCN5CCC(F)CC5)c4)c4c3CCNC4)CC2)cc1
InChIInChI=1S/C35H45F4N5O2S/c1-46-29-5-2-24(3-6-29)25-9-14-43(15-10-25)22-28(45)23-44-32-8-13-40-21-30(32)34(41-44)26-4-7-31(35(37,38)39)33(20-26)47-19-18-42-16-11-27(36)12-17-42/h2-7,20,25,27-28,40,45H,8-19,21-23H2,1H3/t28-/m0/s1
InChIKeyBZRRJBSVORDVTL-NDEPHWFRSA-N
XLogP5.99
TPSA65.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.84
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-ol (CID 69078654) is (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-ol is COc1ccc(C2CCN(C[C@H](O)Cn3nc(-c4ccc(C(F)(F)F)c(SCCN5CCC(F)CC5)c4)c4c3CCNC4)CC2)cc1.
What is the InChIKey of (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-ol?
The InChIKey is BZRRJBSVORDVTL-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H45F4N5O2S/c1-46-29-5-2-24(3-6-29)25-9-14-43(15-10-25)22-28(45)23-44-32-8-13-40-21-30(32)34(41-44)26-4-7-31(35(37,38)39)33(20-26)47-19-18-42-16-11-27(36)12-17-42/h2-7,20,25,27-28,40,45H,8-19,21-23H2,1H3/t28-/m0/s1.
What are the key properties of (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-ol?
(2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-ol has a molecular weight of 675.84 g/mol, XLogP of 5.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 69078654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).