N-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-5-nitro-1H-pyrrolo[2,3-b]pyridin-4-amine

C18H24N4O4S — CID 158991391

IUPACN-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-5-nitro-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCC[C@@H]1C[C@H](CS(=O)(=O)C2CC2)C[C@@H]1Nc1c([N+](=O)[O-])cnc2[nH]ccc12
InChIInChI=1S/C18H24N4O4S/c1-2-12-7-11(10-27(25,26)13-3-4-13)8-15(12)21-17-14-5-6-19-18(14)20-9-16(17)22(23)24/h5-6,9,11-13,15H,2-4,7-8,10H2,1H3,(H2,19,20,21)/t11-,12+,15-/m0/s1
InChIKeyQVWCMDJVESBDHV-ZOWXZIJZSA-N
MW392.48 g/mol
LogP3.27
Rot. Bonds7

About N-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-5-nitro-1H-pyrrolo[2,3-b]pyridin-4-amine

N-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-5-nitro-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 158991391) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-5-nitro-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-5-nitro-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID158991391
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC NameN-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-5-nitro-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCC[C@@H]1C[C@H](CS(=O)(=O)C2CC2)C[C@@H]1Nc1c([N+](=O)[O-])cnc2[nH]ccc12
InChIInChI=1S/C18H24N4O4S/c1-2-12-7-11(10-27(25,26)13-3-4-13)8-15(12)21-17-14-5-6-19-18(14)20-9-16(17)22(23)24/h5-6,9,11-13,15H,2-4,7-8,10H2,1H3,(H2,19,20,21)/t11-,12+,15-/m0/s1
InChIKeyQVWCMDJVESBDHV-ZOWXZIJZSA-N
XLogP3.27
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-5-nitro-1H-pyrrolo[2,3-b]pyridin-4-amine 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 N-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-5-nitro-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of N-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-5-nitro-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 158991391) is N-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-5-nitro-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-5-nitro-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for N-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-5-nitro-1H-pyrrolo[2,3-b]pyridin-4-amine is CC[C@@H]1C[C@H](CS(=O)(=O)C2CC2)C[C@@H]1Nc1c([N+](=O)[O-])cnc2[nH]ccc12.
What is the InChIKey of N-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-5-nitro-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is QVWCMDJVESBDHV-ZOWXZIJZSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-2-12-7-11(10-27(25,26)13-3-4-13)8-15(12)21-17-14-5-6-19-18(14)20-9-16(17)22(23)24/h5-6,9,11-13,15H,2-4,7-8,10H2,1H3,(H2,19,20,21)/t11-,12+,15-/m0/s1.
What are the key properties of N-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-5-nitro-1H-pyrrolo[2,3-b]pyridin-4-amine?
N-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-5-nitro-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 392.48 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-5-nitro-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 158991391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).