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

C22H28F2N6O3 — CID 118115611

IUPACN-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-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)NCC4(O)CCCC(F)(F)C4)c3n2)CC1
InChIInChI=1S/C22H28F2N6O3/c1-2-17(31)30-8-4-14(5-9-30)28-16-11-26-19-18(29-16)15(10-25-19)20(32)27-13-21(33)6-3-7-22(23,24)12-21/h2,10-11,14,33H,1,3-9,12-13H2,(H,25,26)(H,27,32)(H,28,29)
InChIKeyVDPVHQSAPWRCMA-UHFFFAOYSA-N
MW462.50 g/mol
LogP2.22
Rot. Bonds6

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

N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118115611) has the molecular formula C22H28F2N6O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118115611
Molecular FormulaC22H28F2N6O3
Molecular Weight462.50 g/mol
Exact Mass462.22
IUPAC NameN-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-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)NCC4(O)CCCC(F)(F)C4)c3n2)CC1
InChIInChI=1S/C22H28F2N6O3/c1-2-17(31)30-8-4-14(5-9-30)28-16-11-26-19-18(29-16)15(10-25-19)20(32)27-13-21(33)6-3-7-22(23,24)12-21/h2,10-11,14,33H,1,3-9,12-13H2,(H,25,26)(H,27,32)(H,28,29)
InChIKeyVDPVHQSAPWRCMA-UHFFFAOYSA-N
XLogP2.22
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118115611) is N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-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)NCC4(O)CCCC(F)(F)C4)c3n2)CC1.
What is the InChIKey of N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is VDPVHQSAPWRCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N6O3/c1-2-17(31)30-8-4-14(5-9-30)28-16-11-26-19-18(29-16)15(10-25-19)20(32)27-13-21(33)6-3-7-22(23,24)12-21/h2,10-11,14,33H,1,3-9,12-13H2,(H,25,26)(H,27,32)(H,28,29).
What are the key properties of N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 462.50 g/mol, XLogP of 2.22, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118115611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).