2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(oxan-4-ylamino)phenyl]ethanone

C30H35F2N5O5S — CID 58440591

IUPAC2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(oxan-4-ylamino)phenyl]ethanone
SMILESO=C(Cc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2)c1ccc(N2CCC[C@H]2CO)cc1NC1CCOCC1
InChIInChI=1S/C30H35F2N5O5S/c31-19-12-20(32)14-24(13-19)43(40,41)36-9-5-27-26(17-36)29(35-34-27)16-30(39)25-4-3-22(37-8-1-2-23(37)18-38)15-28(25)33-21-6-10-42-11-7-21/h3-4,12-15,21,23,33,38H,1-2,5-11,16-18H2,(H,34,35)/t23-/m0/s1
InChIKeyLOFSNNPTWQSUQY-QHCPKHFHSA-N
MW615.70 g/mol
LogP3.41
Rot. Bonds9

About 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(oxan-4-ylamino)phenyl]ethanone

2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(oxan-4-ylamino)phenyl]ethanone (PubChem CID 58440591) has the molecular formula C30H35F2N5O5S and a molecular weight of 615.70 g/mol. Its IUPAC name is 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(oxan-4-ylamino)phenyl]ethanone.

Molecular Properties

Compound Name2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(oxan-4-ylamino)phenyl]ethanone
PubChem CID58440591
Molecular FormulaC30H35F2N5O5S
Molecular Weight615.70 g/mol
Exact Mass615.23
IUPAC Name2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(oxan-4-ylamino)phenyl]ethanone
SMILESO=C(Cc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2)c1ccc(N2CCC[C@H]2CO)cc1NC1CCOCC1
InChIInChI=1S/C30H35F2N5O5S/c31-19-12-20(32)14-24(13-19)43(40,41)36-9-5-27-26(17-36)29(35-34-27)16-30(39)25-4-3-22(37-8-1-2-23(37)18-38)15-28(25)33-21-6-10-42-11-7-21/h3-4,12-15,21,23,33,38H,1-2,5-11,16-18H2,(H,34,35)/t23-/m0/s1
InChIKeyLOFSNNPTWQSUQY-QHCPKHFHSA-N
XLogP3.41
TPSA127.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.70
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(oxan-4-ylamino)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(oxan-4-ylamino)phenyl]ethanone?
The IUPAC name of 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(oxan-4-ylamino)phenyl]ethanone (CID 58440591) is 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(oxan-4-ylamino)phenyl]ethanone.
What is the SMILES notation for 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(oxan-4-ylamino)phenyl]ethanone?
The canonical SMILES for 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(oxan-4-ylamino)phenyl]ethanone is O=C(Cc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2)c1ccc(N2CCC[C@H]2CO)cc1NC1CCOCC1.
What is the InChIKey of 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(oxan-4-ylamino)phenyl]ethanone?
The InChIKey is LOFSNNPTWQSUQY-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H35F2N5O5S/c31-19-12-20(32)14-24(13-19)43(40,41)36-9-5-27-26(17-36)29(35-34-27)16-30(39)25-4-3-22(37-8-1-2-23(37)18-38)15-28(25)33-21-6-10-42-11-7-21/h3-4,12-15,21,23,33,38H,1-2,5-11,16-18H2,(H,34,35)/t23-/m0/s1.
What are the key properties of 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(oxan-4-ylamino)phenyl]ethanone?
2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(oxan-4-ylamino)phenyl]ethanone has a molecular weight of 615.70 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(oxan-4-ylamino)phenyl]ethanone is sourced from PubChem (CID 58440591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).