N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(methoxymethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C20H25N5O3S — CID 140571169

IUPACN-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(methoxymethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCOCNC(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N[C@@H](C)C(C)(C)C)c3n2)s1
InChIInChI=1S/C20H25N5O3S/c1-11(20(2,3)4)24-18(26)12-8-21-17-16(12)25-13(9-22-17)14-6-7-15(29-14)19(27)23-10-28-5/h6-9,11H,10H2,1-5H3,(H,21,22)(H,23,27)(H,24,26)/t11-/m0/s1
InChIKeyNVNCQIHICQGAOE-NSHDSACASA-N
MW415.52 g/mol
LogP3.18
Rot. Bonds6

About N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(methoxymethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(methoxymethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 140571169) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(methoxymethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(methoxymethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID140571169
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC NameN-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(methoxymethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCOCNC(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N[C@@H](C)C(C)(C)C)c3n2)s1
InChIInChI=1S/C20H25N5O3S/c1-11(20(2,3)4)24-18(26)12-8-21-17-16(12)25-13(9-22-17)14-6-7-15(29-14)19(27)23-10-28-5/h6-9,11H,10H2,1-5H3,(H,21,22)(H,23,27)(H,24,26)/t11-/m0/s1
InChIKeyNVNCQIHICQGAOE-NSHDSACASA-N
XLogP3.18
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522186
N-(3,3-dimethylbutan-2-yl)-2-[5-(1-hydroxypropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 76811860
N-(3,3-dimethylbutan-2-yl)-2-[5-(pyridin-4-ylmethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 76811977
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[(2-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522123
2-[5-[2-(1-adamantyl)acetyl]thiophen-2-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522353
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(1-pyridin-3-ylethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522313
N-(3,3-dimethylbutan-2-yl)-2-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 76811934
N-(3,3-dimethylbutan-2-yl)-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 123805523
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 148882126
2-[5-(3-carbamoylazetidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 76811846
1-[5-[7-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophene-2-carbonyl]piperidine-4-carboxylic acid
CID 58522157
2-[5-(4-cyanopiperidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 76811877

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(methoxymethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(methoxymethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 140571169) is N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(methoxymethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(methoxymethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(methoxymethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is COCNC(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N[C@@H](C)C(C)(C)C)c3n2)s1.
What is the InChIKey of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(methoxymethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is NVNCQIHICQGAOE-NSHDSACASA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-11(20(2,3)4)24-18(26)12-8-21-17-16(12)25-13(9-22-17)14-6-7-15(29-14)19(27)23-10-28-5/h6-9,11H,10H2,1-5H3,(H,21,22)(H,23,27)(H,24,26)/t11-/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(methoxymethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(methoxymethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(methoxymethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 140571169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).