(3R)-N-[4-amino-3-(4,4-difluoropiperidine-1-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-(N'-methanimidoylcarbamimidoyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

C34H43F2N9O2 — CID 134415597

IUPAC(3R)-N-[4-amino-3-(4,4-difluoropiperidine-1-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-(N'-methanimidoylcarbamimidoyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILES[H]/N=C(/c1cc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CC=C(c4ccc(/C(N)=N/C=N/[H])cc4)CC3)C2)ccc1N)N1CCC(F)(F)CC1
InChIInChI=1S/C34H43F2N9O2/c1-2-45(27-7-8-29(38)28(19-27)32(40)44-17-12-34(35,36)13-18-44)33(47)26-9-14-42(20-26)21-30(46)43-15-10-24(11-16-43)23-3-5-25(6-4-23)31(39)41-22-37/h3-8,10,19,22,26,40H,2,9,11-18,20-21,38H2,1H3,(H3,37,39,41)/b40-32-/t26-/m1/s1
InChIKeyIRRFYWDBRLJYHS-YTKOPSJRSA-N
MW647.78 g/mol
LogP3.63
Rot. Bonds9

About (3R)-N-[4-amino-3-(4,4-difluoropiperidine-1-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-(N'-methanimidoylcarbamimidoyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

(3R)-N-[4-amino-3-(4,4-difluoropiperidine-1-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-(N'-methanimidoylcarbamimidoyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 134415597) has the molecular formula C34H43F2N9O2 and a molecular weight of 647.78 g/mol. Its IUPAC name is (3R)-N-[4-amino-3-(4,4-difluoropiperidine-1-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-(N'-methanimidoylcarbamimidoyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-amino-3-(4,4-difluoropiperidine-1-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-(N'-methanimidoylcarbamimidoyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
PubChem CID134415597
Molecular FormulaC34H43F2N9O2
Molecular Weight647.78 g/mol
Exact Mass647.35
IUPAC Name(3R)-N-[4-amino-3-(4,4-difluoropiperidine-1-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-(N'-methanimidoylcarbamimidoyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILES[H]/N=C(/c1cc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CC=C(c4ccc(/C(N)=N/C=N/[H])cc4)CC3)C2)ccc1N)N1CCC(F)(F)CC1
InChIInChI=1S/C34H43F2N9O2/c1-2-45(27-7-8-29(38)28(19-27)32(40)44-17-12-34(35,36)13-18-44)33(47)26-9-14-42(20-26)21-30(46)43-15-10-24(11-16-43)23-3-5-25(6-4-23)31(39)41-22-37/h3-8,10,19,22,26,40H,2,9,11-18,20-21,38H2,1H3,(H3,37,39,41)/b40-32-/t26-/m1/s1
InChIKeyIRRFYWDBRLJYHS-YTKOPSJRSA-N
XLogP3.63
TPSA159.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.78
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-amino-3-(4,4-difluoropiperidine-1-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-(N'-methanimidoylcarbamimidoyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[4-amino-3-(4,4-difluoropiperidine-1-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-(N'-methanimidoylcarbamimidoyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 134415597) is (3R)-N-[4-amino-3-(4,4-difluoropiperidine-1-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-(N'-methanimidoylcarbamimidoyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-amino-3-(4,4-difluoropiperidine-1-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-(N'-methanimidoylcarbamimidoyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[4-amino-3-(4,4-difluoropiperidine-1-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-(N'-methanimidoylcarbamimidoyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is [H]/N=C(/c1cc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CC=C(c4ccc(/C(N)=N/C=N/[H])cc4)CC3)C2)ccc1N)N1CCC(F)(F)CC1.
What is the InChIKey of (3R)-N-[4-amino-3-(4,4-difluoropiperidine-1-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-(N'-methanimidoylcarbamimidoyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The InChIKey is IRRFYWDBRLJYHS-YTKOPSJRSA-N. The full InChI is InChI=1S/C34H43F2N9O2/c1-2-45(27-7-8-29(38)28(19-27)32(40)44-17-12-34(35,36)13-18-44)33(47)26-9-14-42(20-26)21-30(46)43-15-10-24(11-16-43)23-3-5-25(6-4-23)31(39)41-22-37/h3-8,10,19,22,26,40H,2,9,11-18,20-21,38H2,1H3,(H3,37,39,41)/b40-32-/t26-/m1/s1.
What are the key properties of (3R)-N-[4-amino-3-(4,4-difluoropiperidine-1-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-(N'-methanimidoylcarbamimidoyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
(3R)-N-[4-amino-3-(4,4-difluoropiperidine-1-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-(N'-methanimidoylcarbamimidoyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 647.78 g/mol, XLogP of 3.63, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-amino-3-(4,4-difluoropiperidine-1-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-(N'-methanimidoylcarbamimidoyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134415597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).