1-(benzenesulfonyl)-4-N-[(1R,3S)-3-fluorocyclopentyl]pyrrolo[2,3-b]pyridine-4,5-diamine

C18H19FN4O2S — CID 71229548

IUPAC1-(benzenesulfonyl)-4-N-[(1R,3S)-3-fluorocyclopentyl]pyrrolo[2,3-b]pyridine-4,5-diamine
SMILESNc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@@H]1CC[C@H](F)C1
InChIInChI=1S/C18H19FN4O2S/c19-12-6-7-13(10-12)22-17-15-8-9-23(18(15)21-11-16(17)20)26(24,25)14-4-2-1-3-5-14/h1-5,8-9,11-13H,6-7,10,20H2,(H,21,22)/t12-,13+/m0/s1
InChIKeySTFFEVSBPBDDAV-QWHCGFSZSA-N
MW374.44 g/mol
LogP3.16
Rot. Bonds4

About 1-(benzenesulfonyl)-4-N-[(1R,3S)-3-fluorocyclopentyl]pyrrolo[2,3-b]pyridine-4,5-diamine

1-(benzenesulfonyl)-4-N-[(1R,3S)-3-fluorocyclopentyl]pyrrolo[2,3-b]pyridine-4,5-diamine (PubChem CID 71229548) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-N-[(1R,3S)-3-fluorocyclopentyl]pyrrolo[2,3-b]pyridine-4,5-diamine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-N-[(1R,3S)-3-fluorocyclopentyl]pyrrolo[2,3-b]pyridine-4,5-diamine
PubChem CID71229548
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC Name1-(benzenesulfonyl)-4-N-[(1R,3S)-3-fluorocyclopentyl]pyrrolo[2,3-b]pyridine-4,5-diamine
SMILESNc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@@H]1CC[C@H](F)C1
InChIInChI=1S/C18H19FN4O2S/c19-12-6-7-13(10-12)22-17-15-8-9-23(18(15)21-11-16(17)20)26(24,25)14-4-2-1-3-5-14/h1-5,8-9,11-13H,6-7,10,20H2,(H,21,22)/t12-,13+/m0/s1
InChIKeySTFFEVSBPBDDAV-QWHCGFSZSA-N
XLogP3.16
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-N-[(1R,3S)-3-fluorocyclopentyl]pyrrolo[2,3-b]pyridine-4,5-diamine?
The IUPAC name of 1-(benzenesulfonyl)-4-N-[(1R,3S)-3-fluorocyclopentyl]pyrrolo[2,3-b]pyridine-4,5-diamine (CID 71229548) is 1-(benzenesulfonyl)-4-N-[(1R,3S)-3-fluorocyclopentyl]pyrrolo[2,3-b]pyridine-4,5-diamine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-N-[(1R,3S)-3-fluorocyclopentyl]pyrrolo[2,3-b]pyridine-4,5-diamine?
The canonical SMILES for 1-(benzenesulfonyl)-4-N-[(1R,3S)-3-fluorocyclopentyl]pyrrolo[2,3-b]pyridine-4,5-diamine is Nc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@@H]1CC[C@H](F)C1.
What is the InChIKey of 1-(benzenesulfonyl)-4-N-[(1R,3S)-3-fluorocyclopentyl]pyrrolo[2,3-b]pyridine-4,5-diamine?
The InChIKey is STFFEVSBPBDDAV-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c19-12-6-7-13(10-12)22-17-15-8-9-23(18(15)21-11-16(17)20)26(24,25)14-4-2-1-3-5-14/h1-5,8-9,11-13H,6-7,10,20H2,(H,21,22)/t12-,13+/m0/s1.
What are the key properties of 1-(benzenesulfonyl)-4-N-[(1R,3S)-3-fluorocyclopentyl]pyrrolo[2,3-b]pyridine-4,5-diamine?
1-(benzenesulfonyl)-4-N-[(1R,3S)-3-fluorocyclopentyl]pyrrolo[2,3-b]pyridine-4,5-diamine has a molecular weight of 374.44 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-N-[(1R,3S)-3-fluorocyclopentyl]pyrrolo[2,3-b]pyridine-4,5-diamine is sourced from PubChem (CID 71229548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).