(Z)-1-[5-[2-[3,5-bis[2-[6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-en-1-amine

C51H32F9N9 — CID 139352172

IUPAC(Z)-1-[5-[2-[3,5-bis[2-[6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-en-1-amine
SMILES[H]/N=C(/C=C(\N)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4cc(C(F)(F)F)n[nH]4)nc3)cc(-c3ccccc3-c3ccc(-c4cc(C(F)(F)F)n[nH]4)nc3)c2)cn1)C(F)(F)F
InChIInChI=1S/C51H32F9N9/c52-49(53,54)46(62)22-40(61)41-16-13-28(25-63-41)34-7-1-4-10-37(34)31-19-32(38-11-5-2-8-35(38)29-14-17-42(64-26-29)44-23-47(68-66-44)50(55,56)57)21-33(20-31)39-12-6-3-9-36(39)30-15-18-43(65-27-30)45-24-48(69-67-45)51(58,59)60/h1-27,62H,61H2,(H,66,68)(H,67,69)/b40-22-,62-46-
InChIKeyIVUIPBWDRSNESQ-MMEHOFPXSA-N
MW941.86 g/mol
LogP13.57
Rot. Bonds10

About (Z)-1-[5-[2-[3,5-bis[2-[6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-en-1-amine

(Z)-1-[5-[2-[3,5-bis[2-[6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-en-1-amine (PubChem CID 139352172) has the molecular formula C51H32F9N9 and a molecular weight of 941.86 g/mol. Its IUPAC name is (Z)-1-[5-[2-[3,5-bis[2-[6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-en-1-amine.

Molecular Properties

Compound Name(Z)-1-[5-[2-[3,5-bis[2-[6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-en-1-amine
PubChem CID139352172
Molecular FormulaC51H32F9N9
Molecular Weight941.86 g/mol
Exact Mass941.26
IUPAC Name(Z)-1-[5-[2-[3,5-bis[2-[6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-en-1-amine
SMILES[H]/N=C(/C=C(\N)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4cc(C(F)(F)F)n[nH]4)nc3)cc(-c3ccccc3-c3ccc(-c4cc(C(F)(F)F)n[nH]4)nc3)c2)cn1)C(F)(F)F
InChIInChI=1S/C51H32F9N9/c52-49(53,54)46(62)22-40(61)41-16-13-28(25-63-41)34-7-1-4-10-37(34)31-19-32(38-11-5-2-8-35(38)29-14-17-42(64-26-29)44-23-47(68-66-44)50(55,56)57)21-33(20-31)39-12-6-3-9-36(39)30-15-18-43(65-27-30)45-24-48(69-67-45)51(58,59)60/h1-27,62H,61H2,(H,66,68)(H,67,69)/b40-22-,62-46-
InChIKeyIVUIPBWDRSNESQ-MMEHOFPXSA-N
XLogP13.57
TPSA145.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.86
LogP ≤ 513.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-1-[5-[2-[3,5-bis[2-[6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[5-[2-[3,5-bis[2-[6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-en-1-amine?
The IUPAC name of (Z)-1-[5-[2-[3,5-bis[2-[6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-en-1-amine (CID 139352172) is (Z)-1-[5-[2-[3,5-bis[2-[6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-en-1-amine.
What is the SMILES notation for (Z)-1-[5-[2-[3,5-bis[2-[6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-en-1-amine?
The canonical SMILES for (Z)-1-[5-[2-[3,5-bis[2-[6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-en-1-amine is [H]/N=C(/C=C(\N)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4cc(C(F)(F)F)n[nH]4)nc3)cc(-c3ccccc3-c3ccc(-c4cc(C(F)(F)F)n[nH]4)nc3)c2)cn1)C(F)(F)F.
What is the InChIKey of (Z)-1-[5-[2-[3,5-bis[2-[6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-en-1-amine?
The InChIKey is IVUIPBWDRSNESQ-MMEHOFPXSA-N. The full InChI is InChI=1S/C51H32F9N9/c52-49(53,54)46(62)22-40(61)41-16-13-28(25-63-41)34-7-1-4-10-37(34)31-19-32(38-11-5-2-8-35(38)29-14-17-42(64-26-29)44-23-47(68-66-44)50(55,56)57)21-33(20-31)39-12-6-3-9-36(39)30-15-18-43(65-27-30)45-24-48(69-67-45)51(58,59)60/h1-27,62H,61H2,(H,66,68)(H,67,69)/b40-22-,62-46-.
What are the key properties of (Z)-1-[5-[2-[3,5-bis[2-[6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-en-1-amine?
(Z)-1-[5-[2-[3,5-bis[2-[6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-en-1-amine has a molecular weight of 941.86 g/mol, XLogP of 13.57, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-[2-[3,5-bis[2-[6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-en-1-amine is sourced from PubChem (CID 139352172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).