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

C22H29FN6O3 — CID 118115925

IUPACN-[[(2R)-2-fluoro-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[C@H]4F)c3n2)CC1
InChIInChI=1S/C22H29FN6O3/c1-2-18(30)29-9-6-14(7-10-29)27-17-12-25-20-19(28-17)15(11-24-20)21(31)26-13-22(32)8-4-3-5-16(22)23/h2,11-12,14,16,32H,1,3-10,13H2,(H,24,25)(H,26,31)(H,27,28)/t16-,22?/m1/s1
InChIKeyGPKUUIMKEVPTNC-XESZBRCGSA-N
MW444.51 g/mol
LogP1.92
Rot. Bonds6

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

N-[[(2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118115925) has the molecular formula C22H29FN6O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[[(2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118115925
Molecular FormulaC22H29FN6O3
Molecular Weight444.51 g/mol
Exact Mass444.23
IUPAC NameN-[[(2R)-2-fluoro-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[C@H]4F)c3n2)CC1
InChIInChI=1S/C22H29FN6O3/c1-2-18(30)29-9-6-14(7-10-29)27-17-12-25-20-19(28-17)15(11-24-20)21(31)26-13-22(32)8-4-3-5-16(22)23/h2,11-12,14,16,32H,1,3-10,13H2,(H,24,25)(H,26,31)(H,27,28)/t16-,22?/m1/s1
InChIKeyGPKUUIMKEVPTNC-XESZBRCGSA-N
XLogP1.92
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[[(2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[[(2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118115925) is N-[[(2R)-2-fluoro-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-[[(2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[[(2R)-2-fluoro-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[C@H]4F)c3n2)CC1.
What is the InChIKey of N-[[(2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is GPKUUIMKEVPTNC-XESZBRCGSA-N. The full InChI is InChI=1S/C22H29FN6O3/c1-2-18(30)29-9-6-14(7-10-29)27-17-12-25-20-19(28-17)15(11-24-20)21(31)26-13-22(32)8-4-3-5-16(22)23/h2,11-12,14,16,32H,1,3-10,13H2,(H,24,25)(H,26,31)(H,27,28)/t16-,22?/m1/s1.
What are the key properties of N-[[(2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[[(2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 1.92, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-2-fluoro-1-hydroxycyclohexyl]methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118115925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).