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

C23H30F2N6O4 — CID 122674072

IUPACN-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CC[C@@H](Nc2cnc3[nH]cc(C(=O)NCC4(O)CCC(F)(F)CC4)c3n2)[C@@H](OC)C1
InChIInChI=1S/C23H30F2N6O4/c1-3-18(32)31-9-4-15(16(12-31)35-2)29-17-11-27-20-19(30-17)14(10-26-20)21(33)28-13-22(34)5-7-23(24,25)8-6-22/h3,10-11,15-16,34H,1,4-9,12-13H2,2H3,(H,26,27)(H,28,33)(H,29,30)/t15-,16+/m1/s1
InChIKeyLYWVGDLEIYYXNW-CVEARBPZSA-N
MW492.53 g/mol
LogP1.84
Rot. Bonds7

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

N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 122674072) has the molecular formula C23H30F2N6O4 and a molecular weight of 492.53 g/mol. Its IUPAC name is N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID122674072
Molecular FormulaC23H30F2N6O4
Molecular Weight492.53 g/mol
Exact Mass492.23
IUPAC NameN-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CC[C@@H](Nc2cnc3[nH]cc(C(=O)NCC4(O)CCC(F)(F)CC4)c3n2)[C@@H](OC)C1
InChIInChI=1S/C23H30F2N6O4/c1-3-18(32)31-9-4-15(16(12-31)35-2)29-17-11-27-20-19(30-17)14(10-26-20)21(33)28-13-22(34)5-7-23(24,25)8-6-22/h3,10-11,15-16,34H,1,4-9,12-13H2,2H3,(H,26,27)(H,28,33)(H,29,30)/t15-,16+/m1/s1
InChIKeyLYWVGDLEIYYXNW-CVEARBPZSA-N
XLogP1.84
TPSA132.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 122674072) is N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CC[C@@H](Nc2cnc3[nH]cc(C(=O)NCC4(O)CCC(F)(F)CC4)c3n2)[C@@H](OC)C1.
What is the InChIKey of N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is LYWVGDLEIYYXNW-CVEARBPZSA-N. The full InChI is InChI=1S/C23H30F2N6O4/c1-3-18(32)31-9-4-15(16(12-31)35-2)29-17-11-27-20-19(30-17)14(10-26-20)21(33)28-13-22(34)5-7-23(24,25)8-6-22/h3,10-11,15-16,34H,1,4-9,12-13H2,2H3,(H,26,27)(H,28,33)(H,29,30)/t15-,16+/m1/s1.
What are the key properties of N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 492.53 g/mol, XLogP of 1.84, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 122674072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).