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

C20H24F2N6O2 — CID 118116046

IUPACN-(2,2-difluorocyclopentyl)-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)NC4CCCC4(F)F)c3n2)CC1
InChIInChI=1S/C20H24F2N6O2/c1-2-16(29)28-8-5-12(6-9-28)25-15-11-24-18-17(27-15)13(10-23-18)19(30)26-14-4-3-7-20(14,21)22/h2,10-12,14H,1,3-9H2,(H,23,24)(H,25,27)(H,26,30)
InChIKeyLHCSFZROJFNMFG-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.46
Rot. Bonds5

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

N-(2,2-difluorocyclopentyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118116046) has the molecular formula C20H24F2N6O2 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-(2,2-difluorocyclopentyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluorocyclopentyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118116046
Molecular FormulaC20H24F2N6O2
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC NameN-(2,2-difluorocyclopentyl)-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)NC4CCCC4(F)F)c3n2)CC1
InChIInChI=1S/C20H24F2N6O2/c1-2-16(29)28-8-5-12(6-9-28)25-15-11-24-18-17(27-15)13(10-23-18)19(30)26-14-4-3-7-20(14,21)22/h2,10-12,14H,1,3-9H2,(H,23,24)(H,25,27)(H,26,30)
InChIKeyLHCSFZROJFNMFG-UHFFFAOYSA-N
XLogP2.46
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.46
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-(2,2-difluorocyclopentyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-(2,2-difluorocyclopentyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118116046) is N-(2,2-difluorocyclopentyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-(2,2-difluorocyclopentyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-(2,2-difluorocyclopentyl)-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)NC4CCCC4(F)F)c3n2)CC1.
What is the InChIKey of N-(2,2-difluorocyclopentyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is LHCSFZROJFNMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6O2/c1-2-16(29)28-8-5-12(6-9-28)25-15-11-24-18-17(27-15)13(10-23-18)19(30)26-14-4-3-7-20(14,21)22/h2,10-12,14H,1,3-9H2,(H,23,24)(H,25,27)(H,26,30).
What are the key properties of N-(2,2-difluorocyclopentyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-(2,2-difluorocyclopentyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluorocyclopentyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118116046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).