5-[(Z)-(ethylideneamino)-[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile

C34H39FN6O3 — CID 144973331

IUPAC5-[(Z)-(ethylideneamino)-[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile
SMILESC=c1[nH]c(-c2ccc(N3CCN(C4COC4)CC3)c(OC)c2)c/c1=C(/N=C/C)c1ccc(O[C@H]2CCNC[C@H]2F)c(C#N)c1
InChIInChI=1S/C34H39FN6O3/c1-4-38-34(24-6-8-31(25(15-24)18-36)44-32-9-10-37-19-28(32)35)27-17-29(39-22(27)2)23-5-7-30(33(16-23)42-3)41-13-11-40(12-14-41)26-20-43-21-26/h4-8,15-17,26,28,32,37,39H,2,9-14,19-21H2,1,3H3/b34-27-,38-4+/t28-,32+/m1/s1
InChIKeyKVPSCXJGTFXBKZ-XZLBLMKOSA-N
MW598.72 g/mol
LogP2.82
Rot. Bonds8

About 5-[(Z)-(ethylideneamino)-[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile

5-[(Z)-(ethylideneamino)-[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile (PubChem CID 144973331) has the molecular formula C34H39FN6O3 and a molecular weight of 598.72 g/mol. Its IUPAC name is 5-[(Z)-(ethylideneamino)-[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[(Z)-(ethylideneamino)-[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile
PubChem CID144973331
Molecular FormulaC34H39FN6O3
Molecular Weight598.72 g/mol
Exact Mass598.31
IUPAC Name5-[(Z)-(ethylideneamino)-[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile
SMILESC=c1[nH]c(-c2ccc(N3CCN(C4COC4)CC3)c(OC)c2)c/c1=C(/N=C/C)c1ccc(O[C@H]2CCNC[C@H]2F)c(C#N)c1
InChIInChI=1S/C34H39FN6O3/c1-4-38-34(24-6-8-31(25(15-24)18-36)44-32-9-10-37-19-28(32)35)27-17-29(39-22(27)2)23-5-7-30(33(16-23)42-3)41-13-11-40(12-14-41)26-20-43-21-26/h4-8,15-17,26,28,32,37,39H,2,9-14,19-21H2,1,3H3/b34-27-,38-4+/t28-,32+/m1/s1
InChIKeyKVPSCXJGTFXBKZ-XZLBLMKOSA-N
XLogP2.82
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.72
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(Z)-(ethylideneamino)-[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(ethylideneamino)-[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[(Z)-(ethylideneamino)-[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile (CID 144973331) is 5-[(Z)-(ethylideneamino)-[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[(Z)-(ethylideneamino)-[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[(Z)-(ethylideneamino)-[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile is C=c1[nH]c(-c2ccc(N3CCN(C4COC4)CC3)c(OC)c2)c/c1=C(/N=C/C)c1ccc(O[C@H]2CCNC[C@H]2F)c(C#N)c1.
What is the InChIKey of 5-[(Z)-(ethylideneamino)-[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile?
The InChIKey is KVPSCXJGTFXBKZ-XZLBLMKOSA-N. The full InChI is InChI=1S/C34H39FN6O3/c1-4-38-34(24-6-8-31(25(15-24)18-36)44-32-9-10-37-19-28(32)35)27-17-29(39-22(27)2)23-5-7-30(33(16-23)42-3)41-13-11-40(12-14-41)26-20-43-21-26/h4-8,15-17,26,28,32,37,39H,2,9-14,19-21H2,1,3H3/b34-27-,38-4+/t28-,32+/m1/s1.
What are the key properties of 5-[(Z)-(ethylideneamino)-[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile?
5-[(Z)-(ethylideneamino)-[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile has a molecular weight of 598.72 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(ethylideneamino)-[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 144973331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).