N-(3-cyanopropyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(2,2-difluorocyclopentyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C39H45F2N11O6 — CID 158785828

IUPACN-(3-cyanopropyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(2,2-difluorocyclopentyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NC4CCCC4(F)F)c3n2)CC1.C=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NCCCC#N)c3n2)CC1
InChIInChI=1S/C20H23F2N5O3.C19H22N6O3/c1-2-16(28)27-8-5-12(6-9-27)30-15-11-24-18-17(26-15)13(10-23-18)19(29)25-14-4-3-7-20(14,21)22;1-2-16(26)25-9-5-13(6-10-25)28-15-12-23-18-17(24-15)14(11-22-18)19(27)21-8-4-3-7-20/h2,10-12,14H,1,3-9H2,(H,23,24)(H,25,29);2,11-13H,1,3-6,8-10H2,(H,21,27)(H,22,23)
InChIKeyIRRCPAMVYIDOPU-UHFFFAOYSA-N
MW801.86 g/mol
LogP3.98
Rot. Bonds12

About N-(3-cyanopropyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(2,2-difluorocyclopentyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-(3-cyanopropyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(2,2-difluorocyclopentyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 158785828) has the molecular formula C39H45F2N11O6 and a molecular weight of 801.86 g/mol. Its IUPAC name is N-(3-cyanopropyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(2,2-difluorocyclopentyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-(3-cyanopropyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(2,2-difluorocyclopentyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID158785828
Molecular FormulaC39H45F2N11O6
Molecular Weight801.86 g/mol
Exact Mass801.35
IUPAC NameN-(3-cyanopropyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(2,2-difluorocyclopentyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NC4CCCC4(F)F)c3n2)CC1.C=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NCCCC#N)c3n2)CC1
InChIInChI=1S/C20H23F2N5O3.C19H22N6O3/c1-2-16(28)27-8-5-12(6-9-27)30-15-11-24-18-17(26-15)13(10-23-18)19(29)25-14-4-3-7-20(14,21)22;1-2-16(26)25-9-5-13(6-10-25)28-15-12-23-18-17(24-15)14(11-22-18)19(27)21-8-4-3-7-20/h2,10-12,14H,1,3-9H2,(H,23,24)(H,25,29);2,11-13H,1,3-6,8-10H2,(H,21,27)(H,22,23)
InChIKeyIRRCPAMVYIDOPU-UHFFFAOYSA-N
XLogP3.98
TPSA224.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.86
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopropyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(2,2-difluorocyclopentyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-(3-cyanopropyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(2,2-difluorocyclopentyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 158785828) is N-(3-cyanopropyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(2,2-difluorocyclopentyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-(3-cyanopropyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(2,2-difluorocyclopentyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-(3-cyanopropyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(2,2-difluorocyclopentyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NC4CCCC4(F)F)c3n2)CC1.C=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NCCCC#N)c3n2)CC1.
What is the InChIKey of N-(3-cyanopropyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(2,2-difluorocyclopentyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is IRRCPAMVYIDOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O3.C19H22N6O3/c1-2-16(28)27-8-5-12(6-9-27)30-15-11-24-18-17(26-15)13(10-23-18)19(29)25-14-4-3-7-20(14,21)22;1-2-16(26)25-9-5-13(6-10-25)28-15-12-23-18-17(24-15)14(11-22-18)19(27)21-8-4-3-7-20/h2,10-12,14H,1,3-9H2,(H,23,24)(H,25,29);2,11-13H,1,3-6,8-10H2,(H,21,27)(H,22,23).
What are the key properties of N-(3-cyanopropyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(2,2-difluorocyclopentyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-(3-cyanopropyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(2,2-difluorocyclopentyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 801.86 g/mol, XLogP of 3.98, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopropyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(2,2-difluorocyclopentyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 158785828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).