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

C18H22F2N6O2 — CID 118133365

IUPACN-(2,2-difluoropropyl)-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)NCC(C)(F)F)c3n2)CC1
InChIInChI=1S/C18H22F2N6O2/c1-3-14(27)26-6-4-11(5-7-26)24-13-9-22-16-15(25-13)12(8-21-16)17(28)23-10-18(2,19)20/h3,8-9,11H,1,4-7,10H2,2H3,(H,21,22)(H,23,28)(H,24,25)
InChIKeyWLAXDKMAWDTJIT-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.93
Rot. Bonds6

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

N-(2,2-difluoropropyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118133365) has the molecular formula C18H22F2N6O2 and a molecular weight of 392.41 g/mol. Its IUPAC name is N-(2,2-difluoropropyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoropropyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118133365
Molecular FormulaC18H22F2N6O2
Molecular Weight392.41 g/mol
Exact Mass392.18
IUPAC NameN-(2,2-difluoropropyl)-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)NCC(C)(F)F)c3n2)CC1
InChIInChI=1S/C18H22F2N6O2/c1-3-14(27)26-6-4-11(5-7-26)24-13-9-22-16-15(25-13)12(8-21-16)17(28)23-10-18(2,19)20/h3,8-9,11H,1,4-7,10H2,2H3,(H,21,22)(H,23,28)(H,24,25)
InChIKeyWLAXDKMAWDTJIT-UHFFFAOYSA-N
XLogP1.93
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.93
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-difluoropropyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-(2,2-difluoropropyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118133365) is N-(2,2-difluoropropyl)-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-difluoropropyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-(2,2-difluoropropyl)-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)NCC(C)(F)F)c3n2)CC1.
What is the InChIKey of N-(2,2-difluoropropyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is WLAXDKMAWDTJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N6O2/c1-3-14(27)26-6-4-11(5-7-26)24-13-9-22-16-15(25-13)12(8-21-16)17(28)23-10-18(2,19)20/h3,8-9,11H,1,4-7,10H2,2H3,(H,21,22)(H,23,28)(H,24,25).
What are the key properties of N-(2,2-difluoropropyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-(2,2-difluoropropyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 392.41 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoropropyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118133365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).