(3S)-N-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-hydroxypyrrolidine-1-sulfinamide

C20H22F2N6O2S — CID 146611981

IUPAC(3S)-N-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-hydroxypyrrolidine-1-sulfinamide
SMILESO=S(Nc1cnc2[nH]nc(N3CCCC3c3cc(F)ccc3F)c2c1)N1CC[C@H](O)C1
InChIInChI=1S/C20H22F2N6O2S/c21-12-3-4-17(22)15(8-12)18-2-1-6-28(18)20-16-9-13(10-23-19(16)24-25-20)26-31(30)27-7-5-14(29)11-27/h3-4,8-10,14,18,26,29H,1-2,5-7,11H2,(H,23,24,25)/t14-,18?,31?/m0/s1
InChIKeySDRYKNGYRKSHKZ-DZLRYTRHSA-N
MW448.50 g/mol
LogP2.63
Rot. Bonds5

About (3S)-N-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-hydroxypyrrolidine-1-sulfinamide

(3S)-N-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-hydroxypyrrolidine-1-sulfinamide (PubChem CID 146611981) has the molecular formula C20H22F2N6O2S and a molecular weight of 448.50 g/mol. Its IUPAC name is (3S)-N-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-hydroxypyrrolidine-1-sulfinamide.

Molecular Properties

Compound Name(3S)-N-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-hydroxypyrrolidine-1-sulfinamide
PubChem CID146611981
Molecular FormulaC20H22F2N6O2S
Molecular Weight448.50 g/mol
Exact Mass448.15
IUPAC Name(3S)-N-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-hydroxypyrrolidine-1-sulfinamide
SMILESO=S(Nc1cnc2[nH]nc(N3CCCC3c3cc(F)ccc3F)c2c1)N1CC[C@H](O)C1
InChIInChI=1S/C20H22F2N6O2S/c21-12-3-4-17(22)15(8-12)18-2-1-6-28(18)20-16-9-13(10-23-19(16)24-25-20)26-31(30)27-7-5-14(29)11-27/h3-4,8-10,14,18,26,29H,1-2,5-7,11H2,(H,23,24,25)/t14-,18?,31?/m0/s1
InChIKeySDRYKNGYRKSHKZ-DZLRYTRHSA-N
XLogP2.63
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-hydroxypyrrolidine-1-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-hydroxypyrrolidine-1-sulfinamide?
The IUPAC name of (3S)-N-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-hydroxypyrrolidine-1-sulfinamide (CID 146611981) is (3S)-N-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-hydroxypyrrolidine-1-sulfinamide.
What is the SMILES notation for (3S)-N-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-hydroxypyrrolidine-1-sulfinamide?
The canonical SMILES for (3S)-N-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-hydroxypyrrolidine-1-sulfinamide is O=S(Nc1cnc2[nH]nc(N3CCCC3c3cc(F)ccc3F)c2c1)N1CC[C@H](O)C1.
What is the InChIKey of (3S)-N-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-hydroxypyrrolidine-1-sulfinamide?
The InChIKey is SDRYKNGYRKSHKZ-DZLRYTRHSA-N. The full InChI is InChI=1S/C20H22F2N6O2S/c21-12-3-4-17(22)15(8-12)18-2-1-6-28(18)20-16-9-13(10-23-19(16)24-25-20)26-31(30)27-7-5-14(29)11-27/h3-4,8-10,14,18,26,29H,1-2,5-7,11H2,(H,23,24,25)/t14-,18?,31?/m0/s1.
What are the key properties of (3S)-N-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-hydroxypyrrolidine-1-sulfinamide?
(3S)-N-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-hydroxypyrrolidine-1-sulfinamide has a molecular weight of 448.50 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-hydroxypyrrolidine-1-sulfinamide is sourced from PubChem (CID 146611981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).