N-[1-[3-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-(2-hydroxyacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]methanesulfonamide

C30H41F5N6O5S2 — CID 69079409

IUPACN-[1-[3-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-(2-hydroxyacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)(F)C4)c3)c3c2CCN(C(=O)CO)C3)CC1
InChIInChI=1S/C30H41F5N6O5S2/c1-48(45,46)37-21-4-8-38(9-5-21)15-22(43)16-41-25-6-10-40(27(44)18-42)17-23(25)28(36-41)20-2-3-24(30(33,34)35)26(14-20)47-13-12-39-11-7-29(31,32)19-39/h2-3,14,21-22,37,42-43H,4-13,15-19H2,1H3
InChIKeyQPNIWKQLIKQMJM-UHFFFAOYSA-N
MW724.82 g/mol
LogP2.25
Rot. Bonds12

About N-[1-[3-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-(2-hydroxyacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]methanesulfonamide

N-[1-[3-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-(2-hydroxyacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]methanesulfonamide (PubChem CID 69079409) has the molecular formula C30H41F5N6O5S2 and a molecular weight of 724.82 g/mol. Its IUPAC name is N-[1-[3-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-(2-hydroxyacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-(2-hydroxyacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]methanesulfonamide
PubChem CID69079409
Molecular FormulaC30H41F5N6O5S2
Molecular Weight724.82 g/mol
Exact Mass724.25
IUPAC NameN-[1-[3-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-(2-hydroxyacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)(F)C4)c3)c3c2CCN(C(=O)CO)C3)CC1
InChIInChI=1S/C30H41F5N6O5S2/c1-48(45,46)37-21-4-8-38(9-5-21)15-22(43)16-41-25-6-10-40(27(44)18-42)17-23(25)28(36-41)20-2-3-24(30(33,34)35)26(14-20)47-13-12-39-11-7-29(31,32)19-39/h2-3,14,21-22,37,42-43H,4-13,15-19H2,1H3
InChIKeyQPNIWKQLIKQMJM-UHFFFAOYSA-N
XLogP2.25
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.82
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[1-[3-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-(2-hydroxyacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-(2-hydroxyacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[3-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-(2-hydroxyacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]methanesulfonamide (CID 69079409) is N-[1-[3-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-(2-hydroxyacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[3-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-(2-hydroxyacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[3-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-(2-hydroxyacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]methanesulfonamide is CS(=O)(=O)NC1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)(F)C4)c3)c3c2CCN(C(=O)CO)C3)CC1.
What is the InChIKey of N-[1-[3-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-(2-hydroxyacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]methanesulfonamide?
The InChIKey is QPNIWKQLIKQMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F5N6O5S2/c1-48(45,46)37-21-4-8-38(9-5-21)15-22(43)16-41-25-6-10-40(27(44)18-42)17-23(25)28(36-41)20-2-3-24(30(33,34)35)26(14-20)47-13-12-39-11-7-29(31,32)19-39/h2-3,14,21-22,37,42-43H,4-13,15-19H2,1H3.
What are the key properties of N-[1-[3-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-(2-hydroxyacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]methanesulfonamide?
N-[1-[3-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-(2-hydroxyacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 724.82 g/mol, XLogP of 2.25, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-(2-hydroxyacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 69079409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).