(3S)-3-[4-[1-(3-fluoropropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]-3-methylthiolane 1,1-dioxide

C16H24FN3O2S — CID 95131075

IUPAC(3S)-3-[4-[1-(3-fluoropropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]-3-methylthiolane 1,1-dioxide
SMILESC[C@]1(n2cc(C3=CCN(CCCF)CC3)cn2)CCS(=O)(=O)C1
InChIInChI=1S/C16H24FN3O2S/c1-16(5-10-23(21,22)13-16)20-12-15(11-18-20)14-3-8-19(9-4-14)7-2-6-17/h3,11-12H,2,4-10,13H2,1H3/t16-/m0/s1
InChIKeyRKWZVPRDGNOTOR-INIZCTEOSA-N
MW341.45 g/mol
LogP1.87
Rot. Bonds5

About (3S)-3-[4-[1-(3-fluoropropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]-3-methylthiolane 1,1-dioxide

(3S)-3-[4-[1-(3-fluoropropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]-3-methylthiolane 1,1-dioxide (PubChem CID 95131075) has the molecular formula C16H24FN3O2S and a molecular weight of 341.45 g/mol. Its IUPAC name is (3S)-3-[4-[1-(3-fluoropropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]-3-methylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[4-[1-(3-fluoropropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]-3-methylthiolane 1,1-dioxide
PubChem CID95131075
Molecular FormulaC16H24FN3O2S
Molecular Weight341.45 g/mol
Exact Mass341.16
IUPAC Name(3S)-3-[4-[1-(3-fluoropropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]-3-methylthiolane 1,1-dioxide
SMILESC[C@]1(n2cc(C3=CCN(CCCF)CC3)cn2)CCS(=O)(=O)C1
InChIInChI=1S/C16H24FN3O2S/c1-16(5-10-23(21,22)13-16)20-12-15(11-18-20)14-3-8-19(9-4-14)7-2-6-17/h3,11-12H,2,4-10,13H2,1H3/t16-/m0/s1
InChIKeyRKWZVPRDGNOTOR-INIZCTEOSA-N
XLogP1.87
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[1-(3-fluoropropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]-3-methylthiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[4-[1-(3-fluoropropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]-3-methylthiolane 1,1-dioxide (CID 95131075) is (3S)-3-[4-[1-(3-fluoropropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]-3-methylthiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[4-[1-(3-fluoropropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]-3-methylthiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[4-[1-(3-fluoropropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]-3-methylthiolane 1,1-dioxide is C[C@]1(n2cc(C3=CCN(CCCF)CC3)cn2)CCS(=O)(=O)C1.
What is the InChIKey of (3S)-3-[4-[1-(3-fluoropropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]-3-methylthiolane 1,1-dioxide?
The InChIKey is RKWZVPRDGNOTOR-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24FN3O2S/c1-16(5-10-23(21,22)13-16)20-12-15(11-18-20)14-3-8-19(9-4-14)7-2-6-17/h3,11-12H,2,4-10,13H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-3-[4-[1-(3-fluoropropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]-3-methylthiolane 1,1-dioxide?
(3S)-3-[4-[1-(3-fluoropropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]-3-methylthiolane 1,1-dioxide has a molecular weight of 341.45 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[1-(3-fluoropropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]-3-methylthiolane 1,1-dioxide is sourced from PubChem (CID 95131075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).