[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carbonyl]-(1H-indazol-7-yl)-methylazanium

C33H31ClF2N7O3+ — CID 123926646

IUPAC[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carbonyl]-(1H-indazol-7-yl)-methylazanium
SMILESC[N+](C(=O)C1CCC(=O)N1c1cc(C#N)ccn1)(c1cccc2cn[nH]c12)C(C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl
InChIInChI=1S/C33H30ClF2N7O3/c1-43(26-8-4-5-21-19-39-41-29(21)26,32(46)25-9-10-28(44)42(25)27-17-20(18-37)13-16-38-27)30(23-6-2-3-7-24(23)34)31(45)40-22-11-14-33(35,36)15-12-22/h2-8,13,16-17,19,22,25,30H,9-12,14-15H2,1H3,(H-,39,40,41,45)/p+1
InChIKeyPEDCFWDGZSHECZ-UHFFFAOYSA-O
MW647.11 g/mol
LogP5.58
Rot. Bonds7

About [1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carbonyl]-(1H-indazol-7-yl)-methylazanium

[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carbonyl]-(1H-indazol-7-yl)-methylazanium (PubChem CID 123926646) has the molecular formula C33H31ClF2N7O3+ and a molecular weight of 647.11 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carbonyl]-(1H-indazol-7-yl)-methylazanium.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carbonyl]-(1H-indazol-7-yl)-methylazanium
PubChem CID123926646
Molecular FormulaC33H31ClF2N7O3+
Molecular Weight647.11 g/mol
Exact Mass646.21
IUPAC Name[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carbonyl]-(1H-indazol-7-yl)-methylazanium
SMILESC[N+](C(=O)C1CCC(=O)N1c1cc(C#N)ccn1)(c1cccc2cn[nH]c12)C(C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl
InChIInChI=1S/C33H30ClF2N7O3/c1-43(26-8-4-5-21-19-39-41-29(21)26,32(46)25-9-10-28(44)42(25)27-17-20(18-37)13-16-38-27)30(23-6-2-3-7-24(23)34)31(45)40-22-11-14-33(35,36)15-12-22/h2-8,13,16-17,19,22,25,30H,9-12,14-15H2,1H3,(H-,39,40,41,45)/p+1
InChIKeyPEDCFWDGZSHECZ-UHFFFAOYSA-O
XLogP5.58
TPSA131.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.11
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carbonyl]-(1H-indazol-7-yl)-methylazanium?
The IUPAC name of [1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carbonyl]-(1H-indazol-7-yl)-methylazanium (CID 123926646) is [1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carbonyl]-(1H-indazol-7-yl)-methylazanium.
What is the SMILES notation for [1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carbonyl]-(1H-indazol-7-yl)-methylazanium?
The canonical SMILES for [1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carbonyl]-(1H-indazol-7-yl)-methylazanium is C[N+](C(=O)C1CCC(=O)N1c1cc(C#N)ccn1)(c1cccc2cn[nH]c12)C(C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl.
What is the InChIKey of [1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carbonyl]-(1H-indazol-7-yl)-methylazanium?
The InChIKey is PEDCFWDGZSHECZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H30ClF2N7O3/c1-43(26-8-4-5-21-19-39-41-29(21)26,32(46)25-9-10-28(44)42(25)27-17-20(18-37)13-16-38-27)30(23-6-2-3-7-24(23)34)31(45)40-22-11-14-33(35,36)15-12-22/h2-8,13,16-17,19,22,25,30H,9-12,14-15H2,1H3,(H-,39,40,41,45)/p+1.
What are the key properties of [1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carbonyl]-(1H-indazol-7-yl)-methylazanium?
[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carbonyl]-(1H-indazol-7-yl)-methylazanium has a molecular weight of 647.11 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carbonyl]-(1H-indazol-7-yl)-methylazanium is sourced from PubChem (CID 123926646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).