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

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

N-[[(1S,2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 122683070) has the molecular formula C22H28FN5O4 and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[[(1S,2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name	N-[[(1S,2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID	122683070
Molecular Formula	C22H28FN5O4
Molecular Weight	445.50 g/mol
Exact Mass	445.21
IUPAC Name	N-[[(1S,2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES	C=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NC[C@@]4(O)CCCC[C@H]4F)c3n2)CC1
InChI	InChI=1S/C22H28FN5O4/c1-2-18(29)28-9-6-14(7-10-28)32-17-12-25-20-19(27-17)15(11-24-20)21(30)26-13-22(31)8-4-3-5-16(22)23/h2,11-12,14,16,31H,1,3-10,13H2,(H,24,25)(H,26,30)/t16-,22+/m1/s1
InChIKey	KSUDPOROWDLZEK-ZHRRBRCNSA-N
XLogP	1.89
TPSA	120.44 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.50
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of N-[[(1S,2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 122683070) is N-[[(1S,2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for N-[[(1S,2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for N-[[(1S,2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NC[C@@]4(O)CCCC[C@H]4F)c3n2)CC1.

What is the InChIKey of N-[[(1S,2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is KSUDPOROWDLZEK-ZHRRBRCNSA-N. The full InChI is InChI=1S/C22H28FN5O4/c1-2-18(29)28-9-6-14(7-10-28)32-17-12-25-20-19(27-17)15(11-24-20)21(30)26-13-22(31)8-4-3-5-16(22)23/h2,11-12,14,16,31H,1,3-10,13H2,(H,24,25)(H,26,30)/t16-,22+/m1/s1.

What are the key properties of N-[[(1S,2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

N-[[(1S,2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 122683070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).