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

C20H25FN6O2 — CID 118115787

IUPACN-[(1S,3S)-3-fluorocyclopentyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)N[C@H]4CC[C@H](F)C4)c3n2)CC1
InChIInChI=1S/C20H25FN6O2/c1-2-17(28)27-7-5-13(6-8-27)24-16-11-23-19-18(26-16)15(10-22-19)20(29)25-14-4-3-12(21)9-14/h2,10-14H,1,3-9H2,(H,22,23)(H,24,26)(H,25,29)/t12-,14-/m0/s1
InChIKeyZVOKIWUKIGUYJS-JSGCOSHPSA-N
MW400.46 g/mol
LogP2.17
Rot. Bonds5

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

N-[(1S,3S)-3-fluorocyclopentyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118115787) has the molecular formula C20H25FN6O2 and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[(1S,3S)-3-fluorocyclopentyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-fluorocyclopentyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118115787
Molecular FormulaC20H25FN6O2
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC NameN-[(1S,3S)-3-fluorocyclopentyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)N[C@H]4CC[C@H](F)C4)c3n2)CC1
InChIInChI=1S/C20H25FN6O2/c1-2-17(28)27-7-5-13(6-8-27)24-16-11-23-19-18(26-16)15(10-22-19)20(29)25-14-4-3-12(21)9-14/h2,10-14H,1,3-9H2,(H,22,23)(H,24,26)(H,25,29)/t12-,14-/m0/s1
InChIKeyZVOKIWUKIGUYJS-JSGCOSHPSA-N
XLogP2.17
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-fluorocyclopentyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(1S,3S)-3-fluorocyclopentyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118115787) is N-[(1S,3S)-3-fluorocyclopentyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-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)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(1S,3S)-3-fluorocyclopentyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CCC(Nc2cnc3[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)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is ZVOKIWUKIGUYJS-JSGCOSHPSA-N. The full InChI is InChI=1S/C20H25FN6O2/c1-2-17(28)27-7-5-13(6-8-27)24-16-11-23-19-18(26-16)15(10-22-19)20(29)25-14-4-3-12(21)9-14/h2,10-14H,1,3-9H2,(H,22,23)(H,24,26)(H,25,29)/t12-,14-/m0/s1.
What are the key properties of N-[(1S,3S)-3-fluorocyclopentyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(1S,3S)-3-fluorocyclopentyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 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)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118115787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).