1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine

C25H29ClF2N6 — CID 89271589

IUPAC1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine
SMILESC=C/C(N)=C(\N/C(N)=N/Cc1cccc(F)c1)N(C[C@H]1CCNC1)C(=C)c1c(F)cccc1Cl
InChIInChI=1S/C25H29ClF2N6/c1-3-22(29)24(33-25(30)32-14-17-6-4-7-19(27)12-17)34(15-18-10-11-31-13-18)16(2)23-20(26)8-5-9-21(23)28/h3-9,12,18,31H,1-2,10-11,13-15,29H2,(H3,30,32,33)/b24-22-/t18-/m0/s1
InChIKeyVIOJYERCYWWXTN-LWVPEANGSA-N
MW487.00 g/mol
LogP3.92
Rot. Bonds9

About 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine

1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine (PubChem CID 89271589) has the molecular formula C25H29ClF2N6 and a molecular weight of 487.00 g/mol. Its IUPAC name is 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine
PubChem CID89271589
Molecular FormulaC25H29ClF2N6
Molecular Weight487.00 g/mol
Exact Mass486.21
IUPAC Name1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine
SMILESC=C/C(N)=C(\N/C(N)=N/Cc1cccc(F)c1)N(C[C@H]1CCNC1)C(=C)c1c(F)cccc1Cl
InChIInChI=1S/C25H29ClF2N6/c1-3-22(29)24(33-25(30)32-14-17-6-4-7-19(27)12-17)34(15-18-10-11-31-13-18)16(2)23-20(26)8-5-9-21(23)28/h3-9,12,18,31H,1-2,10-11,13-15,29H2,(H3,30,32,33)/b24-22-/t18-/m0/s1
InChIKeyVIOJYERCYWWXTN-LWVPEANGSA-N
XLogP3.92
TPSA91.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-chloro-6-fluorophenyl)-1-phenylethyl]-4,5-dihydro-1H-imidazol-2-amine
CID 25032749
2-(2-chloro-6-fluorophenyl)-7-methyl-5-[5-(trifluoromethyl)-2,3,5,6-tetrahydro-1H-benzimidazol-2-yl]-3a,4-dihydro-1H-benzimidazole
CID 68266746
9-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopropyl-4-(trifluoromethyl)-1H-purin-6-amine
CID 68700553
N-[1-(2-chloro-4-fluorophenyl)-2-phenylethyl]-4,5-dihydro-1H-imidazol-2-amine
CID 69189578
1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(5-fluorocyclohexa-1,5-dien-1-yl)methyl]guanidine
CID 89271632
1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine
CID 89271633
1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-(pyrrolidin-3-ylmethyl)amino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 89271645
1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-piperidin-4-ylamino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 89271655
1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine
CID 89271686
1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(3,5-difluorophenyl)methyl]guanidine
CID 89271695
1-[(1Z)-2-amino-1-[1-(2,4-difluorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(2-chlorophenyl)methyl]guanidine
CID 89271699
1-[(1Z)-2-amino-1-[1-(2,6-dichlorophenyl)ethenyl-(2-piperidin-4-ylethyl)amino]buta-1,3-dienyl]-2-[(3,5-difluorophenyl)methyl]guanidine
CID 89271925

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine (CID 89271589) is 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine is C=C/C(N)=C(\N/C(N)=N/Cc1cccc(F)c1)N(C[C@H]1CCNC1)C(=C)c1c(F)cccc1Cl.
What is the InChIKey of 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine?
The InChIKey is VIOJYERCYWWXTN-LWVPEANGSA-N. The full InChI is InChI=1S/C25H29ClF2N6/c1-3-22(29)24(33-25(30)32-14-17-6-4-7-19(27)12-17)34(15-18-10-11-31-13-18)16(2)23-20(26)8-5-9-21(23)28/h3-9,12,18,31H,1-2,10-11,13-15,29H2,(H3,30,32,33)/b24-22-/t18-/m0/s1.
What are the key properties of 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine?
1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine has a molecular weight of 487.00 g/mol, XLogP of 3.92, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 89271589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).