N-methyl-2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine

C37H21F8N5O2 — CID 139382264

IUPACN-methyl-2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine
SMILESC#CCOc1c(F)c(F)c(/C(=C2\C=CC=N2)c2cccn2N(C)n2cccc2/C(=C2/C=CC=N2)c2c(F)c(F)c(OCC#C)c(F)c2F)c(F)c1F
InChIInChI=1S/C37H21F8N5O2/c1-4-18-51-36-32(42)28(38)26(29(39)33(36)43)24(20-10-6-14-46-20)22-12-8-16-49(22)48(3)50-17-9-13-23(50)25(21-11-7-15-47-21)27-30(40)34(44)37(52-19-5-2)35(45)31(27)41/h1-2,6-17H,18-19H2,3H3/b24-20+,25-21+
InChIKeyGMUJYDUAGIKOLA-CTWPWMDCSA-N
MW719.59 g/mol
LogP7.26
Rot. Bonds10

About N-methyl-2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine

N-methyl-2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine (PubChem CID 139382264) has the molecular formula C37H21F8N5O2 and a molecular weight of 719.59 g/mol. Its IUPAC name is N-methyl-2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine.

Molecular Properties

Compound NameN-methyl-2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine
PubChem CID139382264
Molecular FormulaC37H21F8N5O2
Molecular Weight719.59 g/mol
Exact Mass719.16
IUPAC NameN-methyl-2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine
SMILESC#CCOc1c(F)c(F)c(/C(=C2\C=CC=N2)c2cccn2N(C)n2cccc2/C(=C2/C=CC=N2)c2c(F)c(F)c(OCC#C)c(F)c2F)c(F)c1F
InChIInChI=1S/C37H21F8N5O2/c1-4-18-51-36-32(42)28(38)26(29(39)33(36)43)24(20-10-6-14-46-20)22-12-8-16-49(22)48(3)50-17-9-13-23(50)25(21-11-7-15-47-21)27-30(40)34(44)37(52-19-5-2)35(45)31(27)41/h1-2,6-17H,18-19H2,3H3/b24-20+,25-21+
InChIKeyGMUJYDUAGIKOLA-CTWPWMDCSA-N
XLogP7.26
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.59
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine?
The IUPAC name of N-methyl-2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine (CID 139382264) is N-methyl-2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine.
What is the SMILES notation for N-methyl-2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine?
The canonical SMILES for N-methyl-2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine is C#CCOc1c(F)c(F)c(/C(=C2\C=CC=N2)c2cccn2N(C)n2cccc2/C(=C2/C=CC=N2)c2c(F)c(F)c(OCC#C)c(F)c2F)c(F)c1F.
What is the InChIKey of N-methyl-2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine?
The InChIKey is GMUJYDUAGIKOLA-CTWPWMDCSA-N. The full InChI is InChI=1S/C37H21F8N5O2/c1-4-18-51-36-32(42)28(38)26(29(39)33(36)43)24(20-10-6-14-46-20)22-12-8-16-49(22)48(3)50-17-9-13-23(50)25(21-11-7-15-47-21)27-30(40)34(44)37(52-19-5-2)35(45)31(27)41/h1-2,6-17H,18-19H2,3H3/b24-20+,25-21+.
What are the key properties of N-methyl-2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine?
N-methyl-2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine has a molecular weight of 719.59 g/mol, XLogP of 7.26, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine is sourced from PubChem (CID 139382264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).