2-[[(3S,4R)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C18H23FN6O2 — CID 118115941

IUPAC2-[[(3S,4R)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CC[C@@H](Nc2cnc3[nH]cc(C(=O)NC(C)C)c3n2)[C@@H](F)C1
InChIInChI=1S/C18H23FN6O2/c1-4-15(26)25-6-5-13(12(19)9-25)23-14-8-21-17-16(24-14)11(7-20-17)18(27)22-10(2)3/h4,7-8,10,12-13H,1,5-6,9H2,2-3H3,(H,20,21)(H,22,27)(H,23,24)/t12-,13+/m0/s1
InChIKeyQXVZCGKYISEKAR-QWHCGFSZSA-N
MW374.42 g/mol
LogP1.63
Rot. Bonds5

About 2-[[(3S,4R)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[[(3S,4R)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118115941) has the molecular formula C18H23FN6O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-[[(3S,4R)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[[(3S,4R)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118115941
Molecular FormulaC18H23FN6O2
Molecular Weight374.42 g/mol
Exact Mass374.19
IUPAC Name2-[[(3S,4R)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CC[C@@H](Nc2cnc3[nH]cc(C(=O)NC(C)C)c3n2)[C@@H](F)C1
InChIInChI=1S/C18H23FN6O2/c1-4-15(26)25-6-5-13(12(19)9-25)23-14-8-21-17-16(24-14)11(7-20-17)18(27)22-10(2)3/h4,7-8,10,12-13H,1,5-6,9H2,2-3H3,(H,20,21)(H,22,27)(H,23,24)/t12-,13+/m0/s1
InChIKeyQXVZCGKYISEKAR-QWHCGFSZSA-N
XLogP1.63
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(3S,4R)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[[(3S,4R)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118115941) is 2-[[(3S,4R)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[[(3S,4R)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[[(3S,4R)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CC[C@@H](Nc2cnc3[nH]cc(C(=O)NC(C)C)c3n2)[C@@H](F)C1.
What is the InChIKey of 2-[[(3S,4R)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is QXVZCGKYISEKAR-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H23FN6O2/c1-4-15(26)25-6-5-13(12(19)9-25)23-14-8-21-17-16(24-14)11(7-20-17)18(27)22-10(2)3/h4,7-8,10,12-13H,1,5-6,9H2,2-3H3,(H,20,21)(H,22,27)(H,23,24)/t12-,13+/m0/s1.
What are the key properties of 2-[[(3S,4R)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[[(3S,4R)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 374.42 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118115941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).