3-[(Z)-3-[3-[[(E)-1,3-bis(methylamino)prop-1-en-2-yl]amino]-2-imino-1-pyridinyl]pent-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C37H45F3N8O — CID 167054427

IUPAC3-[(Z)-3-[3-[[(E)-1,3-bis(methylamino)prop-1-en-2-yl]amino]-2-imino-1-pyridinyl]pent-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILES[H]/N=c1\c(N/C(=C/NC)CNC)cccn1/C(C#Cc1cc(C(=O)Nc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)ccc1C)=C\C
InChIInChI=1S/C37H45F3N8O/c1-7-31(48-17-8-9-34(35(48)41)44-30(21-42-3)22-43-4)15-13-26-19-27(11-10-25(26)2)36(49)45-29-14-12-28(33(20-29)37(38,39)40)23-47-18-16-32(24-47)46(5)6/h7-12,14,17,19-21,32,41-44H,16,18,22-24H2,1-6H3,(H,45,49)/b30-21+,31-7-,41-35+/t32-/m1/s1
InChIKeyGKVAFUWDKMDDJI-VIIAXWEESA-N
MW674.82 g/mol
LogP5.29
Rot. Bonds11

About 3-[(Z)-3-[3-[[(E)-1,3-bis(methylamino)prop-1-en-2-yl]amino]-2-imino-1-pyridinyl]pent-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[(Z)-3-[3-[[(E)-1,3-bis(methylamino)prop-1-en-2-yl]amino]-2-imino-1-pyridinyl]pent-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 167054427) has the molecular formula C37H45F3N8O and a molecular weight of 674.82 g/mol. Its IUPAC name is 3-[(Z)-3-[3-[[(E)-1,3-bis(methylamino)prop-1-en-2-yl]amino]-2-imino-1-pyridinyl]pent-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[(Z)-3-[3-[[(E)-1,3-bis(methylamino)prop-1-en-2-yl]amino]-2-imino-1-pyridinyl]pent-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID167054427
Molecular FormulaC37H45F3N8O
Molecular Weight674.82 g/mol
Exact Mass674.37
IUPAC Name3-[(Z)-3-[3-[[(E)-1,3-bis(methylamino)prop-1-en-2-yl]amino]-2-imino-1-pyridinyl]pent-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILES[H]/N=c1\c(N/C(=C/NC)CNC)cccn1/C(C#Cc1cc(C(=O)Nc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)ccc1C)=C\C
InChIInChI=1S/C37H45F3N8O/c1-7-31(48-17-8-9-34(35(48)41)44-30(21-42-3)22-43-4)15-13-26-19-27(11-10-25(26)2)36(49)45-29-14-12-28(33(20-29)37(38,39)40)23-47-18-16-32(24-47)46(5)6/h7-12,14,17,19-21,32,41-44H,16,18,22-24H2,1-6H3,(H,45,49)/b30-21+,31-7-,41-35+/t32-/m1/s1
InChIKeyGKVAFUWDKMDDJI-VIIAXWEESA-N
XLogP5.29
TPSA100.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.82
LogP ≤ 55.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(Z)-3-[3-[[(E)-1,3-bis(methylamino)prop-1-en-2-yl]amino]-2-imino-1-pyridinyl]pent-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide with MolForge

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Related Compounds

3-[2-[8-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 138564503
3-[(Z)-4-amino-3-(1H-triazin-2-yl)but-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 163557215
N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(2-methyl-1,5-dihydropyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
CID 138564553
N-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide
CID 72545199
tert-butyl N-methyl-N-[1-[[4-[[4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 72543832
4-methyl-3-[2-(1-methylisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 144752875
4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
CID 68690348
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylethynyl)benzamide
CID 130396044
5-[[5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 90269500
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide
CID 123803160
N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-ethynyl-4-methylbenzamide
CID 86632313
N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide
CID 175087527

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-[3-[[(E)-1,3-bis(methylamino)prop-1-en-2-yl]amino]-2-imino-1-pyridinyl]pent-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[(Z)-3-[3-[[(E)-1,3-bis(methylamino)prop-1-en-2-yl]amino]-2-imino-1-pyridinyl]pent-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 167054427) is 3-[(Z)-3-[3-[[(E)-1,3-bis(methylamino)prop-1-en-2-yl]amino]-2-imino-1-pyridinyl]pent-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[(Z)-3-[3-[[(E)-1,3-bis(methylamino)prop-1-en-2-yl]amino]-2-imino-1-pyridinyl]pent-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[(Z)-3-[3-[[(E)-1,3-bis(methylamino)prop-1-en-2-yl]amino]-2-imino-1-pyridinyl]pent-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is [H]/N=c1\c(N/C(=C/NC)CNC)cccn1/C(C#Cc1cc(C(=O)Nc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)ccc1C)=C\C.
What is the InChIKey of 3-[(Z)-3-[3-[[(E)-1,3-bis(methylamino)prop-1-en-2-yl]amino]-2-imino-1-pyridinyl]pent-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is GKVAFUWDKMDDJI-VIIAXWEESA-N. The full InChI is InChI=1S/C37H45F3N8O/c1-7-31(48-17-8-9-34(35(48)41)44-30(21-42-3)22-43-4)15-13-26-19-27(11-10-25(26)2)36(49)45-29-14-12-28(33(20-29)37(38,39)40)23-47-18-16-32(24-47)46(5)6/h7-12,14,17,19-21,32,41-44H,16,18,22-24H2,1-6H3,(H,45,49)/b30-21+,31-7-,41-35+/t32-/m1/s1.
What are the key properties of 3-[(Z)-3-[3-[[(E)-1,3-bis(methylamino)prop-1-en-2-yl]amino]-2-imino-1-pyridinyl]pent-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[(Z)-3-[3-[[(E)-1,3-bis(methylamino)prop-1-en-2-yl]amino]-2-imino-1-pyridinyl]pent-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 674.82 g/mol, XLogP of 5.29, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-[3-[[(E)-1,3-bis(methylamino)prop-1-en-2-yl]amino]-2-imino-1-pyridinyl]pent-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 167054427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).