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

C38H46FN9O3 — CID 134415433

IUPAC(3R)-N-[4-amino-3-(3-fluoro-5-propan-2-yloxypyridine-2-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]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/C)cc4)CC3)C2)ccc1N)c1ncc(OC(C)C)cc1F
InChIInChI=1S/C38H46FN9O3/c1-5-48(29-10-11-33(40)31(18-29)35(41)36-32(39)19-30(20-44-36)51-24(2)3)38(50)28-12-15-46(21-28)22-34(49)47-16-13-26(14-17-47)25-6-8-27(9-7-25)37(42)45-23-43-4/h6-11,13,18-20,23-24,28,41H,5,12,14-17,21-22,40H2,1-4H3,(H2,42,43,45)/b41-35-/t28-/m1/s1
InChIKeyAOASPQUJMBDGKS-CECGGOPPSA-N
MW695.84 g/mol
LogP4.36
Rot. Bonds12

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

(3R)-N-[4-amino-3-(3-fluoro-5-propan-2-yloxypyridine-2-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 134415433) has the molecular formula C38H46FN9O3 and a molecular weight of 695.84 g/mol. Its IUPAC name is (3R)-N-[4-amino-3-(3-fluoro-5-propan-2-yloxypyridine-2-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-amino-3-(3-fluoro-5-propan-2-yloxypyridine-2-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
PubChem CID134415433
Molecular FormulaC38H46FN9O3
Molecular Weight695.84 g/mol
Exact Mass695.37
IUPAC Name(3R)-N-[4-amino-3-(3-fluoro-5-propan-2-yloxypyridine-2-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]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/C)cc4)CC3)C2)ccc1N)c1ncc(OC(C)C)cc1F
InChIInChI=1S/C38H46FN9O3/c1-5-48(29-10-11-33(40)31(18-29)35(41)36-32(39)19-30(20-44-36)51-24(2)3)38(50)28-12-15-46(21-28)22-34(49)47-16-13-26(14-17-47)25-6-8-27(9-7-25)37(42)45-23-43-4/h6-11,13,18-20,23-24,28,41H,5,12,14-17,21-22,40H2,1-4H3,(H2,42,43,45)/b41-35-/t28-/m1/s1
InChIKeyAOASPQUJMBDGKS-CECGGOPPSA-N
XLogP4.36
TPSA166.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.84
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(3-fluoro-5-propan-2-yloxypyridine-2-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[4-amino-3-(3-fluoro-5-propan-2-yloxypyridine-2-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 134415433) is (3R)-N-[4-amino-3-(3-fluoro-5-propan-2-yloxypyridine-2-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-amino-3-(3-fluoro-5-propan-2-yloxypyridine-2-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[4-amino-3-(3-fluoro-5-propan-2-yloxypyridine-2-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]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/C)cc4)CC3)C2)ccc1N)c1ncc(OC(C)C)cc1F.
What is the InChIKey of (3R)-N-[4-amino-3-(3-fluoro-5-propan-2-yloxypyridine-2-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The InChIKey is AOASPQUJMBDGKS-CECGGOPPSA-N. The full InChI is InChI=1S/C38H46FN9O3/c1-5-48(29-10-11-33(40)31(18-29)35(41)36-32(39)19-30(20-44-36)51-24(2)3)38(50)28-12-15-46(21-28)22-34(49)47-16-13-26(14-17-47)25-6-8-27(9-7-25)37(42)45-23-43-4/h6-11,13,18-20,23-24,28,41H,5,12,14-17,21-22,40H2,1-4H3,(H2,42,43,45)/b41-35-/t28-/m1/s1.
What are the key properties of (3R)-N-[4-amino-3-(3-fluoro-5-propan-2-yloxypyridine-2-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
(3R)-N-[4-amino-3-(3-fluoro-5-propan-2-yloxypyridine-2-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 695.84 g/mol, XLogP of 4.36, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-amino-3-(3-fluoro-5-propan-2-yloxypyridine-2-carboximidoyl)phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134415433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).