(3S,4R)-1-(2-fluorophenyl)sulfonyl-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine

C18H19FN4O2S — CID 92566890

IUPAC(3S,4R)-1-(2-fluorophenyl)sulfonyl-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine
SMILESCn1cc([C@@H]2CN(S(=O)(=O)c3ccccc3F)C[C@H]2N)c2ccncc21
InChIInChI=1S/C18H19FN4O2S/c1-22-9-13(12-6-7-21-8-17(12)22)14-10-23(11-16(14)20)26(24,25)18-5-3-2-4-15(18)19/h2-9,14,16H,10-11,20H2,1H3/t14-,16+/m0/s1
InChIKeyLBKYVDLUWBHREI-GOEBONIOSA-N
MW374.44 g/mol
LogP1.83
Rot. Bonds3

About (3S,4R)-1-(2-fluorophenyl)sulfonyl-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine

(3S,4R)-1-(2-fluorophenyl)sulfonyl-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine (PubChem CID 92566890) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is (3S,4R)-1-(2-fluorophenyl)sulfonyl-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-(2-fluorophenyl)sulfonyl-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine
PubChem CID92566890
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC Name(3S,4R)-1-(2-fluorophenyl)sulfonyl-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine
SMILESCn1cc([C@@H]2CN(S(=O)(=O)c3ccccc3F)C[C@H]2N)c2ccncc21
InChIInChI=1S/C18H19FN4O2S/c1-22-9-13(12-6-7-21-8-17(12)22)14-10-23(11-16(14)20)26(24,25)18-5-3-2-4-15(18)19/h2-9,14,16H,10-11,20H2,1H3/t14-,16+/m0/s1
InChIKeyLBKYVDLUWBHREI-GOEBONIOSA-N
XLogP1.83
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2-fluorophenyl)sulfonyl-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-(2-fluorophenyl)sulfonyl-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine (CID 92566890) is (3S,4R)-1-(2-fluorophenyl)sulfonyl-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-(2-fluorophenyl)sulfonyl-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-(2-fluorophenyl)sulfonyl-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine is Cn1cc([C@@H]2CN(S(=O)(=O)c3ccccc3F)C[C@H]2N)c2ccncc21.
What is the InChIKey of (3S,4R)-1-(2-fluorophenyl)sulfonyl-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine?
The InChIKey is LBKYVDLUWBHREI-GOEBONIOSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c1-22-9-13(12-6-7-21-8-17(12)22)14-10-23(11-16(14)20)26(24,25)18-5-3-2-4-15(18)19/h2-9,14,16H,10-11,20H2,1H3/t14-,16+/m0/s1.
What are the key properties of (3S,4R)-1-(2-fluorophenyl)sulfonyl-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine?
(3S,4R)-1-(2-fluorophenyl)sulfonyl-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine has a molecular weight of 374.44 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2-fluorophenyl)sulfonyl-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine is sourced from PubChem (CID 92566890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).