(3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

C35H43FN10O3S — CID 134415831

IUPAC(3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILES[H]/N=C(\c1ccc(OC(C)C)c(F)c1)c1nc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CC=C(c4ncc(/C(N)=N/C=N/C)s4)CC3)C2)ccc1N
InChIInChI=1S/C35H43FN10O3S/c1-5-46(29-9-7-26(37)32(43-29)31(38)23-6-8-27(25(36)16-23)49-21(2)3)35(48)24-10-13-44(18-24)19-30(47)45-14-11-22(12-15-45)34-41-17-28(50-34)33(39)42-20-40-4/h6-9,11,16-17,20-21,24,38H,5,10,12-15,18-19,37H2,1-4H3,(H2,39,40,42)/b38-31+/t24-/m1/s1
InChIKeyBMJQXBWEMBOYLI-GPVNWAOCSA-N
MW702.86 g/mol
LogP3.82
Rot. Bonds12

About (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

(3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 134415831) has the molecular formula C35H43FN10O3S and a molecular weight of 702.86 g/mol. Its IUPAC name is (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
PubChem CID134415831
Molecular FormulaC35H43FN10O3S
Molecular Weight702.86 g/mol
Exact Mass702.32
IUPAC Name(3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILES[H]/N=C(\c1ccc(OC(C)C)c(F)c1)c1nc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CC=C(c4ncc(/C(N)=N/C=N/C)s4)CC3)C2)ccc1N
InChIInChI=1S/C35H43FN10O3S/c1-5-46(29-9-7-26(37)32(43-29)31(38)23-6-8-27(25(36)16-23)49-21(2)3)35(48)24-10-13-44(18-24)19-30(47)45-14-11-22(12-15-45)34-41-17-28(50-34)33(39)42-20-40-4/h6-9,11,16-17,20-21,24,38H,5,10,12-15,18-19,37H2,1-4H3,(H2,39,40,42)/b38-31+/t24-/m1/s1
InChIKeyBMJQXBWEMBOYLI-GPVNWAOCSA-N
XLogP3.82
TPSA179.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.86
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 134415831) is (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is [H]/N=C(\c1ccc(OC(C)C)c(F)c1)c1nc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CC=C(c4ncc(/C(N)=N/C=N/C)s4)CC3)C2)ccc1N.
What is the InChIKey of (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The InChIKey is BMJQXBWEMBOYLI-GPVNWAOCSA-N. The full InChI is InChI=1S/C35H43FN10O3S/c1-5-46(29-9-7-26(37)32(43-29)31(38)23-6-8-27(25(36)16-23)49-21(2)3)35(48)24-10-13-44(18-24)19-30(47)45-14-11-22(12-15-45)34-41-17-28(50-34)33(39)42-20-40-4/h6-9,11,16-17,20-21,24,38H,5,10,12-15,18-19,37H2,1-4H3,(H2,39,40,42)/b38-31+/t24-/m1/s1.
What are the key properties of (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
(3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 702.86 g/mol, XLogP of 3.82, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-[N'-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134415831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).