N-(2-cyanoethyl)-N-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]cyclopropanesulfonamide

C20H27N7O2S — CID 137213423

IUPACN-(2-cyanoethyl)-N-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]cyclopropanesulfonamide
SMILES[H]/N=C(\[C@H]1C[C@@H](N(CCC#N)S(=O)(=O)C2CC2)C[C@H]1CC)n1/c(=N/[H])cnc2[nH]ccc21
InChIInChI=1S/C20H27N7O2S/c1-2-13-10-14(26(9-3-7-21)30(28,29)15-4-5-15)11-16(13)19(23)27-17-6-8-24-20(17)25-12-18(27)22/h6,8,12-16,22-24H,2-5,9-11H2,1H3/b22-18+,23-19+/t13-,14+,16+/m1/s1
InChIKeyAFQHCIWXPFGOEQ-UNDHTFTDSA-N
MW429.55 g/mol
LogP2.18
Rot. Bonds7

About N-(2-cyanoethyl)-N-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]cyclopropanesulfonamide

N-(2-cyanoethyl)-N-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]cyclopropanesulfonamide (PubChem CID 137213423) has the molecular formula C20H27N7O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]cyclopropanesulfonamide
PubChem CID137213423
Molecular FormulaC20H27N7O2S
Molecular Weight429.55 g/mol
Exact Mass429.19
IUPAC NameN-(2-cyanoethyl)-N-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]cyclopropanesulfonamide
SMILES[H]/N=C(\[C@H]1C[C@@H](N(CCC#N)S(=O)(=O)C2CC2)C[C@H]1CC)n1/c(=N/[H])cnc2[nH]ccc21
InChIInChI=1S/C20H27N7O2S/c1-2-13-10-14(26(9-3-7-21)30(28,29)15-4-5-15)11-16(13)19(23)27-17-6-8-24-20(17)25-12-18(27)22/h6,8,12-16,22-24H,2-5,9-11H2,1H3/b22-18+,23-19+/t13-,14+,16+/m1/s1
InChIKeyAFQHCIWXPFGOEQ-UNDHTFTDSA-N
XLogP2.18
TPSA142.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]cyclopropanesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]cyclopropanesulfonamide (CID 137213423) is N-(2-cyanoethyl)-N-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]cyclopropanesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]cyclopropanesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]cyclopropanesulfonamide is [H]/N=C(\[C@H]1C[C@@H](N(CCC#N)S(=O)(=O)C2CC2)C[C@H]1CC)n1/c(=N/[H])cnc2[nH]ccc21.
What is the InChIKey of N-(2-cyanoethyl)-N-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]cyclopropanesulfonamide?
The InChIKey is AFQHCIWXPFGOEQ-UNDHTFTDSA-N. The full InChI is InChI=1S/C20H27N7O2S/c1-2-13-10-14(26(9-3-7-21)30(28,29)15-4-5-15)11-16(13)19(23)27-17-6-8-24-20(17)25-12-18(27)22/h6,8,12-16,22-24H,2-5,9-11H2,1H3/b22-18+,23-19+/t13-,14+,16+/m1/s1.
What are the key properties of N-(2-cyanoethyl)-N-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]cyclopropanesulfonamide?
N-(2-cyanoethyl)-N-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]cyclopropanesulfonamide has a molecular weight of 429.55 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]cyclopropanesulfonamide is sourced from PubChem (CID 137213423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).