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

C21H26F2N6O2 — CID 118115597

IUPACN-(2,2-difluorocyclohexyl)-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)NC4CCCCC4(F)F)c3n2)CC1
InChIInChI=1S/C21H26F2N6O2/c1-2-17(30)29-9-6-13(7-10-29)26-16-12-25-19-18(28-16)14(11-24-19)20(31)27-15-5-3-4-8-21(15,22)23/h2,11-13,15H,1,3-10H2,(H,24,25)(H,26,28)(H,27,31)
InChIKeyNMGZVVGZFXPQGU-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.85
Rot. Bonds5

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

N-(2,2-difluorocyclohexyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118115597) has the molecular formula C21H26F2N6O2 and a molecular weight of 432.48 g/mol. Its IUPAC name is N-(2,2-difluorocyclohexyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluorocyclohexyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118115597
Molecular FormulaC21H26F2N6O2
Molecular Weight432.48 g/mol
Exact Mass432.21
IUPAC NameN-(2,2-difluorocyclohexyl)-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)NC4CCCCC4(F)F)c3n2)CC1
InChIInChI=1S/C21H26F2N6O2/c1-2-17(30)29-9-6-13(7-10-29)26-16-12-25-19-18(28-16)14(11-24-19)20(31)27-15-5-3-4-8-21(15,22)23/h2,11-13,15H,1,3-10H2,(H,24,25)(H,26,28)(H,27,31)
InChIKeyNMGZVVGZFXPQGU-UHFFFAOYSA-N
XLogP2.85
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.85
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-difluorocyclohexyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-(2,2-difluorocyclohexyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118115597) is N-(2,2-difluorocyclohexyl)-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-difluorocyclohexyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-(2,2-difluorocyclohexyl)-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)NC4CCCCC4(F)F)c3n2)CC1.
What is the InChIKey of N-(2,2-difluorocyclohexyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is NMGZVVGZFXPQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N6O2/c1-2-17(30)29-9-6-13(7-10-29)26-16-12-25-19-18(28-16)14(11-24-19)20(31)27-15-5-3-4-8-21(15,22)23/h2,11-13,15H,1,3-10H2,(H,24,25)(H,26,28)(H,27,31).
What are the key properties of N-(2,2-difluorocyclohexyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-(2,2-difluorocyclohexyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluorocyclohexyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118115597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).