N-(aminomethylidene)-3-cyano-4-[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide

C33H36FN9O3 — CID 145052607

IUPACN-(aminomethylidene)-3-cyano-4-[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide
SMILESN#Cc1cc(C(=N/C=N/c2ccc(N3CCN(C4COC4)CC3)cc2)/N=C/N)ccc1O[C@H]1CCN(C(=O)C2(C#N)CC2)C[C@H]1F
InChIInChI=1S/C33H36FN9O3/c34-28-17-43(32(44)33(20-36)8-9-33)10-7-30(28)46-29-6-1-23(15-24(29)16-35)31(38-21-37)40-22-39-25-2-4-26(5-3-25)41-11-13-42(14-12-41)27-18-45-19-27/h1-6,15,21-22,27-28,30H,7-14,17-19H2,(H2,37,38,39,40)/t28-,30+/m1/s1
InChIKeyGBBRGDYMAFKNOG-DGPALRBDSA-N
MW625.71 g/mol
LogP2.79
Rot. Bonds8

About N-(aminomethylidene)-3-cyano-4-[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide

N-(aminomethylidene)-3-cyano-4-[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide (PubChem CID 145052607) has the molecular formula C33H36FN9O3 and a molecular weight of 625.71 g/mol. Its IUPAC name is N-(aminomethylidene)-3-cyano-4-[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-(aminomethylidene)-3-cyano-4-[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide
PubChem CID145052607
Molecular FormulaC33H36FN9O3
Molecular Weight625.71 g/mol
Exact Mass625.29
IUPAC NameN-(aminomethylidene)-3-cyano-4-[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide
SMILESN#Cc1cc(C(=N/C=N/c2ccc(N3CCN(C4COC4)CC3)cc2)/N=C/N)ccc1O[C@H]1CCN(C(=O)C2(C#N)CC2)C[C@H]1F
InChIInChI=1S/C33H36FN9O3/c34-28-17-43(32(44)33(20-36)8-9-33)10-7-30(28)46-29-6-1-23(15-24(29)16-35)31(38-21-37)40-22-39-25-2-4-26(5-3-25)41-11-13-42(14-12-41)27-18-45-19-27/h1-6,15,21-22,27-28,30H,7-14,17-19H2,(H2,37,38,39,40)/t28-,30+/m1/s1
InChIKeyGBBRGDYMAFKNOG-DGPALRBDSA-N
XLogP2.79
TPSA155.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.71
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 N-(aminomethylidene)-3-cyano-4-[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide?
The IUPAC name of N-(aminomethylidene)-3-cyano-4-[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide (CID 145052607) is N-(aminomethylidene)-3-cyano-4-[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide.
What is the SMILES notation for N-(aminomethylidene)-3-cyano-4-[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide?
The canonical SMILES for N-(aminomethylidene)-3-cyano-4-[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide is N#Cc1cc(C(=N/C=N/c2ccc(N3CCN(C4COC4)CC3)cc2)/N=C/N)ccc1O[C@H]1CCN(C(=O)C2(C#N)CC2)C[C@H]1F.
What is the InChIKey of N-(aminomethylidene)-3-cyano-4-[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide?
The InChIKey is GBBRGDYMAFKNOG-DGPALRBDSA-N. The full InChI is InChI=1S/C33H36FN9O3/c34-28-17-43(32(44)33(20-36)8-9-33)10-7-30(28)46-29-6-1-23(15-24(29)16-35)31(38-21-37)40-22-39-25-2-4-26(5-3-25)41-11-13-42(14-12-41)27-18-45-19-27/h1-6,15,21-22,27-28,30H,7-14,17-19H2,(H2,37,38,39,40)/t28-,30+/m1/s1.
What are the key properties of N-(aminomethylidene)-3-cyano-4-[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide?
N-(aminomethylidene)-3-cyano-4-[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide has a molecular weight of 625.71 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-3-cyano-4-[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide is sourced from PubChem (CID 145052607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).