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

C35H40FN9O2 — CID 134415410

IUPAC(3R)-N-[4-amino-3-(3-fluoropyridine-4-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)c1ccncc1F
InChIInChI=1S/C35H40FN9O2/c1-3-45(27-8-9-31(37)29(18-27)33(38)28-10-14-41-19-30(28)36)35(47)26-11-15-43(20-26)21-32(46)44-16-12-24(13-17-44)23-4-6-25(7-5-23)34(39)42-22-40-2/h4-10,12,14,18-19,22,26,38H,3,11,13,15-17,20-21,37H2,1-2H3,(H2,39,40,42)/b38-33+/t26-/m1/s1
InChIKeyJHRWOTXHLDKBRR-TYZOWJJUSA-N
MW637.76 g/mol
LogP3.57
Rot. Bonds10

About (3R)-N-[4-amino-3-(3-fluoropyridine-4-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-fluoropyridine-4-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 134415410) has the molecular formula C35H40FN9O2 and a molecular weight of 637.76 g/mol. Its IUPAC name is (3R)-N-[4-amino-3-(3-fluoropyridine-4-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-fluoropyridine-4-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 CID134415410
Molecular FormulaC35H40FN9O2
Molecular Weight637.76 g/mol
Exact Mass637.33
IUPAC Name(3R)-N-[4-amino-3-(3-fluoropyridine-4-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)c1ccncc1F
InChIInChI=1S/C35H40FN9O2/c1-3-45(27-8-9-31(37)29(18-27)33(38)28-10-14-41-19-30(28)36)35(47)26-11-15-43(20-26)21-32(46)44-16-12-24(13-17-44)23-4-6-25(7-5-23)34(39)42-22-40-2/h4-10,12,14,18-19,22,26,38H,3,11,13,15-17,20-21,37H2,1-2H3,(H2,39,40,42)/b38-33+/t26-/m1/s1
InChIKeyJHRWOTXHLDKBRR-TYZOWJJUSA-N
XLogP3.57
TPSA157.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.76
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

N-(2,5-Dimethylphenyl)-N'-{2-[4-(4-fluorophenyl)piperazin-1-YL]-2-(pyridin-3-YL)ethyl}ethanediamide
CID 16017330
N-(3-fluoro-1-methylindol-5-yl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-oxoacetamide
CID 146296948
N-(6-fluoro-1-methylindol-5-yl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-oxoacetamide
CID 164615988
(R)-1-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-2-(2-fluoro-4-(quinolin-7-yl)phenyl)-4,4-dimethyl-1H-imidazol-5(4H)-one
CID 118125395
(R)-1-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-2-(3-fluoro-4''-(pyridin-4-yl)-[1,1''-biphenyl]-4-yl)-4,4-dimethyl-1H-imidazol-5(4H)-one
CID 118125403
US10934304, Example 12
CID 146876896
US10934304, Example 56
CID 154586784
US10934304, Example 57
CID 154968101
1-[4'-(5-Aminopyrazin-2-yl)-3'-fluorobiphenyl-2-yl]pyrrolidin-2-one
CID 90314019
N1-(3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl)-N2-(pyridin-4-ylmethyl)oxalamide
CID 18584400
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-[[1-[(4-fluorophenyl)methyl]-3-(propylaminomethyl)indol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 57938561
(2R)-N-[4-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-3-oxo-5-phenylpyrazin-2-yl]-2-methylbutanamide
CID 58581554

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-amino-3-(3-fluoropyridine-4-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-fluoropyridine-4-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 134415410) is (3R)-N-[4-amino-3-(3-fluoropyridine-4-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-fluoropyridine-4-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-fluoropyridine-4-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)c1ccncc1F.
What is the InChIKey of (3R)-N-[4-amino-3-(3-fluoropyridine-4-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 JHRWOTXHLDKBRR-TYZOWJJUSA-N. The full InChI is InChI=1S/C35H40FN9O2/c1-3-45(27-8-9-31(37)29(18-27)33(38)28-10-14-41-19-30(28)36)35(47)26-11-15-43(20-26)21-32(46)44-16-12-24(13-17-44)23-4-6-25(7-5-23)34(39)42-22-40-2/h4-10,12,14,18-19,22,26,38H,3,11,13,15-17,20-21,37H2,1-2H3,(H2,39,40,42)/b38-33+/t26-/m1/s1.
What are the key properties of (3R)-N-[4-amino-3-(3-fluoropyridine-4-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-fluoropyridine-4-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 637.76 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-amino-3-(3-fluoropyridine-4-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 134415410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).