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

C35H41FN10O3S — CID 134415840

IUPAC(3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-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(-c5ncn(C)n5)s4)CC3)C2)ccc1N
InChIInChI=1S/C35H41FN10O3S/c1-5-46(29-9-7-26(37)32(41-29)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)34-39-17-28(50-34)33-40-20-43(4)42-33/h6-9,11,16-17,20-21,24,38H,5,10,12-15,18-19,37H2,1-4H3/b38-31+/t24-/m1/s1
InChIKeyNRSFGLIBZVCDEC-GPVNWAOCSA-N
MW700.85 g/mol
LogP4.25
Rot. Bonds11

About (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-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-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 134415840) has the molecular formula C35H41FN10O3S and a molecular weight of 700.85 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-(1-methyl-1,2,4-triazol-3-yl)-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-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
PubChem CID134415840
Molecular FormulaC35H41FN10O3S
Molecular Weight700.85 g/mol
Exact Mass700.31
IUPAC Name(3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-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(-c5ncn(C)n5)s4)CC3)C2)ccc1N
InChIInChI=1S/C35H41FN10O3S/c1-5-46(29-9-7-26(37)32(41-29)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)34-39-17-28(50-34)33-40-20-43(4)42-33/h6-9,11,16-17,20-21,24,38H,5,10,12-15,18-19,37H2,1-4H3/b38-31+/t24-/m1/s1
InChIKeyNRSFGLIBZVCDEC-GPVNWAOCSA-N
XLogP4.25
TPSA159.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.85
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide with MolForge

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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-(1-methyl-1,2,4-triazol-3-yl)-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-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 134415840) is (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-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-(1-methyl-1,2,4-triazol-3-yl)-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-(1-methyl-1,2,4-triazol-3-yl)-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(-c5ncn(C)n5)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-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The InChIKey is NRSFGLIBZVCDEC-GPVNWAOCSA-N. The full InChI is InChI=1S/C35H41FN10O3S/c1-5-46(29-9-7-26(37)32(41-29)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)34-39-17-28(50-34)33-40-20-43(4)42-33/h6-9,11,16-17,20-21,24,38H,5,10,12-15,18-19,37H2,1-4H3/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-(1-methyl-1,2,4-triazol-3-yl)-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-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 700.85 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 12 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-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134415840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).