(Z,5E)-2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(3-chloro-4-pyridinyl)-5-hydroxyimino-4-(2-methylcyclopropylidene)-1-pyridin-4-ylpent-1-en-3-one

C28H22ClF6N5O2 — CID 142823213

IUPAC(Z,5E)-2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(3-chloro-4-pyridinyl)-5-hydroxyimino-4-(2-methylcyclopropylidene)-1-pyridin-4-ylpent-1-en-3-one
SMILESCC1CC1=C(C(=O)/C(N)=C(/NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccncc1)/C(=N\O)c1ccncc1Cl
InChIInChI=1S/C28H22ClF6N5O2/c1-14-8-20(14)22(25(40-42)19-4-7-38-13-21(19)29)26(41)23(36)24(16-2-5-37-6-3-16)39-12-15-9-17(27(30,31)32)11-18(10-15)28(33,34)35/h2-7,9-11,13-14,39,42H,8,12,36H2,1H3/b22-20?,24-23-,40-25-
InChIKeyMVGSDNZQSHAXTL-OZFNWMJSSA-N
MW609.96 g/mol
LogP6.37
Rot. Bonds8

About (Z,5E)-2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(3-chloro-4-pyridinyl)-5-hydroxyimino-4-(2-methylcyclopropylidene)-1-pyridin-4-ylpent-1-en-3-one

(Z,5E)-2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(3-chloro-4-pyridinyl)-5-hydroxyimino-4-(2-methylcyclopropylidene)-1-pyridin-4-ylpent-1-en-3-one (PubChem CID 142823213) has the molecular formula C28H22ClF6N5O2 and a molecular weight of 609.96 g/mol. Its IUPAC name is (Z,5E)-2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(3-chloro-4-pyridinyl)-5-hydroxyimino-4-(2-methylcyclopropylidene)-1-pyridin-4-ylpent-1-en-3-one.

Molecular Properties

Compound Name(Z,5E)-2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(3-chloro-4-pyridinyl)-5-hydroxyimino-4-(2-methylcyclopropylidene)-1-pyridin-4-ylpent-1-en-3-one
PubChem CID142823213
Molecular FormulaC28H22ClF6N5O2
Molecular Weight609.96 g/mol
Exact Mass609.14
IUPAC Name(Z,5E)-2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(3-chloro-4-pyridinyl)-5-hydroxyimino-4-(2-methylcyclopropylidene)-1-pyridin-4-ylpent-1-en-3-one
SMILESCC1CC1=C(C(=O)/C(N)=C(/NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccncc1)/C(=N\O)c1ccncc1Cl
InChIInChI=1S/C28H22ClF6N5O2/c1-14-8-20(14)22(25(40-42)19-4-7-38-13-21(19)29)26(41)23(36)24(16-2-5-37-6-3-16)39-12-15-9-17(27(30,31)32)11-18(10-15)28(33,34)35/h2-7,9-11,13-14,39,42H,8,12,36H2,1H3/b22-20?,24-23-,40-25-
InChIKeyMVGSDNZQSHAXTL-OZFNWMJSSA-N
XLogP6.37
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.96
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,5E)-2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(3-chloro-4-pyridinyl)-5-hydroxyimino-4-(2-methylcyclopropylidene)-1-pyridin-4-ylpent-1-en-3-one?
The IUPAC name of (Z,5E)-2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(3-chloro-4-pyridinyl)-5-hydroxyimino-4-(2-methylcyclopropylidene)-1-pyridin-4-ylpent-1-en-3-one (CID 142823213) is (Z,5E)-2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(3-chloro-4-pyridinyl)-5-hydroxyimino-4-(2-methylcyclopropylidene)-1-pyridin-4-ylpent-1-en-3-one.
What is the SMILES notation for (Z,5E)-2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(3-chloro-4-pyridinyl)-5-hydroxyimino-4-(2-methylcyclopropylidene)-1-pyridin-4-ylpent-1-en-3-one?
The canonical SMILES for (Z,5E)-2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(3-chloro-4-pyridinyl)-5-hydroxyimino-4-(2-methylcyclopropylidene)-1-pyridin-4-ylpent-1-en-3-one is CC1CC1=C(C(=O)/C(N)=C(/NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccncc1)/C(=N\O)c1ccncc1Cl.
What is the InChIKey of (Z,5E)-2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(3-chloro-4-pyridinyl)-5-hydroxyimino-4-(2-methylcyclopropylidene)-1-pyridin-4-ylpent-1-en-3-one?
The InChIKey is MVGSDNZQSHAXTL-OZFNWMJSSA-N. The full InChI is InChI=1S/C28H22ClF6N5O2/c1-14-8-20(14)22(25(40-42)19-4-7-38-13-21(19)29)26(41)23(36)24(16-2-5-37-6-3-16)39-12-15-9-17(27(30,31)32)11-18(10-15)28(33,34)35/h2-7,9-11,13-14,39,42H,8,12,36H2,1H3/b22-20?,24-23-,40-25-.
What are the key properties of (Z,5E)-2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(3-chloro-4-pyridinyl)-5-hydroxyimino-4-(2-methylcyclopropylidene)-1-pyridin-4-ylpent-1-en-3-one?
(Z,5E)-2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(3-chloro-4-pyridinyl)-5-hydroxyimino-4-(2-methylcyclopropylidene)-1-pyridin-4-ylpent-1-en-3-one has a molecular weight of 609.96 g/mol, XLogP of 6.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5E)-2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(3-chloro-4-pyridinyl)-5-hydroxyimino-4-(2-methylcyclopropylidene)-1-pyridin-4-ylpent-1-en-3-one is sourced from PubChem (CID 142823213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).