(3Z)-4-[3-(cyanomethyl)-6-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3-ethylidene-N-[3-ethyl-4-[4-[2-oxo-2-[(3R)-pyrrolidin-3-yl]ethylidene]piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide

C35H37F3N6O3 — CID 155119345

IUPAC(3Z)-4-[3-(cyanomethyl)-6-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3-ethylidene-N-[3-ethyl-4-[4-[2-oxo-2-[(3R)-pyrrolidin-3-yl]ethylidene]piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide
SMILESC/C=C1/C(C2=CC(CC#N)CN=C2C(F)(F)F)=CN=C1C(=O)Nc1ccc(C(=O)N2CCC(=CC(=O)[C@@H]3CCNC3)CC2)c(CC)c1
InChIInChI=1S/C35H37F3N6O3/c1-3-23-17-25(5-6-27(23)34(47)44-13-9-21(10-14-44)16-30(45)24-8-12-40-19-24)43-33(46)31-26(4-2)29(20-41-31)28-15-22(7-11-39)18-42-32(28)35(36,37)38/h4-6,15-17,20,22,24,40H,3,7-10,12-14,18-19H2,1-2H3,(H,43,46)/b26-4-/t22?,24-/m1/s1
InChIKeyQXZOOYQAULVPGY-MQXLQSTASA-N
MW646.71 g/mol
LogP5.29
Rot. Bonds8

About (3Z)-4-[3-(cyanomethyl)-6-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3-ethylidene-N-[3-ethyl-4-[4-[2-oxo-2-[(3R)-pyrrolidin-3-yl]ethylidene]piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide

(3Z)-4-[3-(cyanomethyl)-6-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3-ethylidene-N-[3-ethyl-4-[4-[2-oxo-2-[(3R)-pyrrolidin-3-yl]ethylidene]piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide (PubChem CID 155119345) has the molecular formula C35H37F3N6O3 and a molecular weight of 646.71 g/mol. Its IUPAC name is (3Z)-4-[3-(cyanomethyl)-6-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3-ethylidene-N-[3-ethyl-4-[4-[2-oxo-2-[(3R)-pyrrolidin-3-yl]ethylidene]piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3Z)-4-[3-(cyanomethyl)-6-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3-ethylidene-N-[3-ethyl-4-[4-[2-oxo-2-[(3R)-pyrrolidin-3-yl]ethylidene]piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide
PubChem CID155119345
Molecular FormulaC35H37F3N6O3
Molecular Weight646.71 g/mol
Exact Mass646.29
IUPAC Name(3Z)-4-[3-(cyanomethyl)-6-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3-ethylidene-N-[3-ethyl-4-[4-[2-oxo-2-[(3R)-pyrrolidin-3-yl]ethylidene]piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide
SMILESC/C=C1/C(C2=CC(CC#N)CN=C2C(F)(F)F)=CN=C1C(=O)Nc1ccc(C(=O)N2CCC(=CC(=O)[C@@H]3CCNC3)CC2)c(CC)c1
InChIInChI=1S/C35H37F3N6O3/c1-3-23-17-25(5-6-27(23)34(47)44-13-9-21(10-14-44)16-30(45)24-8-12-40-19-24)43-33(46)31-26(4-2)29(20-41-31)28-15-22(7-11-39)18-42-32(28)35(36,37)38/h4-6,15-17,20,22,24,40H,3,7-10,12-14,18-19H2,1-2H3,(H,43,46)/b26-4-/t22?,24-/m1/s1
InChIKeyQXZOOYQAULVPGY-MQXLQSTASA-N
XLogP5.29
TPSA127.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.71
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-4-[3-(cyanomethyl)-6-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3-ethylidene-N-[3-ethyl-4-[4-[2-oxo-2-[(3R)-pyrrolidin-3-yl]ethylidene]piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide with MolForge

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Related Compounds

tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288602
4-[[(1S,2R)-2-cyano-4,4-difluorocyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 144713207
4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane
CID 144713336
(3R,4R)-3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(3-cyanophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 149214354
butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one
CID 155690548
butane;ethane;N-[3-ethyl-4-(2-methylpentanoyl)phenyl]-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one
CID 155690553
butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;1-pyrrolidin-3-ylethanone
CID 155690622
3-[[(E,4Z)-4-ethylidene-2,2-difluoro-5-methylhept-5-en-3-ylidene]amino]-2-methylpropanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;3-propoxypropan-1-amine
CID 157025157
6-aminooctan-2-one;3-[[(E,3Z)-3-ethylidene-1,1,1-trifluoro-4-methylhex-4-en-2-ylidene]amino]propanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;pentane
CID 157025507
5-[4-(3-amino-2H-pyrrol-5-yl)piperidin-1-yl]-N,N-dimethyl-2-(trifluoromethyl)benzamide
CID 160017855
(3S,4S)-3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(3-cyanophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 161710155
N-[5-[(3R)-3-aminocyclopentyl]-4-imino-5-oxopentyl]-4-[[3-[6-(1,1-difluoroethyl)-3-(2,2-difluoroethyl)-2,3-dihydropyridin-5-yl]-3aH-indol-7-yl]amino]-2-ethylbenzamide
CID 166818076

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-[3-(cyanomethyl)-6-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3-ethylidene-N-[3-ethyl-4-[4-[2-oxo-2-[(3R)-pyrrolidin-3-yl]ethylidene]piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide?
The IUPAC name of (3Z)-4-[3-(cyanomethyl)-6-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3-ethylidene-N-[3-ethyl-4-[4-[2-oxo-2-[(3R)-pyrrolidin-3-yl]ethylidene]piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide (CID 155119345) is (3Z)-4-[3-(cyanomethyl)-6-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3-ethylidene-N-[3-ethyl-4-[4-[2-oxo-2-[(3R)-pyrrolidin-3-yl]ethylidene]piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide.
What is the SMILES notation for (3Z)-4-[3-(cyanomethyl)-6-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3-ethylidene-N-[3-ethyl-4-[4-[2-oxo-2-[(3R)-pyrrolidin-3-yl]ethylidene]piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide?
The canonical SMILES for (3Z)-4-[3-(cyanomethyl)-6-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3-ethylidene-N-[3-ethyl-4-[4-[2-oxo-2-[(3R)-pyrrolidin-3-yl]ethylidene]piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide is C/C=C1/C(C2=CC(CC#N)CN=C2C(F)(F)F)=CN=C1C(=O)Nc1ccc(C(=O)N2CCC(=CC(=O)[C@@H]3CCNC3)CC2)c(CC)c1.
What is the InChIKey of (3Z)-4-[3-(cyanomethyl)-6-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3-ethylidene-N-[3-ethyl-4-[4-[2-oxo-2-[(3R)-pyrrolidin-3-yl]ethylidene]piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide?
The InChIKey is QXZOOYQAULVPGY-MQXLQSTASA-N. The full InChI is InChI=1S/C35H37F3N6O3/c1-3-23-17-25(5-6-27(23)34(47)44-13-9-21(10-14-44)16-30(45)24-8-12-40-19-24)43-33(46)31-26(4-2)29(20-41-31)28-15-22(7-11-39)18-42-32(28)35(36,37)38/h4-6,15-17,20,22,24,40H,3,7-10,12-14,18-19H2,1-2H3,(H,43,46)/b26-4-/t22?,24-/m1/s1.
What are the key properties of (3Z)-4-[3-(cyanomethyl)-6-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3-ethylidene-N-[3-ethyl-4-[4-[2-oxo-2-[(3R)-pyrrolidin-3-yl]ethylidene]piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide?
(3Z)-4-[3-(cyanomethyl)-6-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3-ethylidene-N-[3-ethyl-4-[4-[2-oxo-2-[(3R)-pyrrolidin-3-yl]ethylidene]piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide has a molecular weight of 646.71 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[3-(cyanomethyl)-6-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3-ethylidene-N-[3-ethyl-4-[4-[2-oxo-2-[(3R)-pyrrolidin-3-yl]ethylidene]piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide is sourced from PubChem (CID 155119345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).