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

C20H24FN5O3 — CID 122673994

IUPACN-[(1S,3S)-3-fluorocyclopentyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)N[C@H]4CC[C@H](F)C4)c3n2)CC1
InChIInChI=1S/C20H24FN5O3/c1-2-17(27)26-7-5-14(6-8-26)29-16-11-23-19-18(25-16)15(10-22-19)20(28)24-13-4-3-12(21)9-13/h2,10-14H,1,3-9H2,(H,22,23)(H,24,28)/t12-,13-/m0/s1
InChIKeyUIYJTQKBSYPJBR-STQMWFEESA-N
MW401.44 g/mol
LogP2.13
Rot. Bonds5

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

N-[(1S,3S)-3-fluorocyclopentyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 122673994) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[(1S,3S)-3-fluorocyclopentyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-fluorocyclopentyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID122673994
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC NameN-[(1S,3S)-3-fluorocyclopentyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)N[C@H]4CC[C@H](F)C4)c3n2)CC1
InChIInChI=1S/C20H24FN5O3/c1-2-17(27)26-7-5-14(6-8-26)29-16-11-23-19-18(25-16)15(10-22-19)20(28)24-13-4-3-12(21)9-13/h2,10-14H,1,3-9H2,(H,22,23)(H,24,28)/t12-,13-/m0/s1
InChIKeyUIYJTQKBSYPJBR-STQMWFEESA-N
XLogP2.13
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US9617258, Example 251
CID 118115517
US9617258, Example 256
CID 118115597
US9617258, Example 233
CID 118115669
US9617258, Example 247
CID 118115787
US9617258, Example 243
CID 118115819
US9617258, Example 244
CID 118115824
US9617258, Example 291
CID 118115940
US9617258, Example 320
CID 118115941
US9617258, Example 255
CID 118116043
US9617258, Example 234
CID 118116046
US9617258, Example 253
CID 118116062
US9617258, Example 237
CID 118116101

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-fluorocyclopentyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(1S,3S)-3-fluorocyclopentyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 122673994) is N-[(1S,3S)-3-fluorocyclopentyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(1S,3S)-3-fluorocyclopentyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(1S,3S)-3-fluorocyclopentyl]-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)N[C@H]4CC[C@H](F)C4)c3n2)CC1.
What is the InChIKey of N-[(1S,3S)-3-fluorocyclopentyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is UIYJTQKBSYPJBR-STQMWFEESA-N. The full InChI is InChI=1S/C20H24FN5O3/c1-2-17(27)26-7-5-14(6-8-26)29-16-11-23-19-18(25-16)15(10-22-19)20(28)24-13-4-3-12(21)9-13/h2,10-14H,1,3-9H2,(H,22,23)(H,24,28)/t12-,13-/m0/s1.
What are the key properties of N-[(1S,3S)-3-fluorocyclopentyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(1S,3S)-3-fluorocyclopentyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 401.44 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-fluorocyclopentyl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 122673994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).