N-[2-[11-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide

C33H36Cl2F2N10O3 — CID 126545984

IUPACN-[2-[11-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESN/C(Cl)=C\N(N)c1ccc(Cl)cc1-c1cc(=O)n(C2CCCCCNC(=O)C(CCNC(=O)c3ccn(C(F)F)n3)Nc3cccc2c3)cn1
InChIInChI=1S/C33H36Cl2F2N10O3/c34-21-8-9-28(46(39)18-29(35)38)23(16-21)26-17-30(48)45(19-42-26)27-7-2-1-3-12-40-31(49)24(43-22-6-4-5-20(27)15-22)10-13-41-32(50)25-11-14-47(44-25)33(36)37/h4-6,8-9,11,14-19,24,27,33,43H,1-3,7,10,12-13,38-39H2,(H,40,49)(H,41,50)/b29-18-
InChIKeyMAMZBKXWONTHEW-MIXAMLLLSA-N
MW729.62 g/mol
LogP4.71
Rot. Bonds9

About N-[2-[11-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide

N-[2-[11-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 126545984) has the molecular formula C33H36Cl2F2N10O3 and a molecular weight of 729.62 g/mol. Its IUPAC name is N-[2-[11-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[11-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID126545984
Molecular FormulaC33H36Cl2F2N10O3
Molecular Weight729.62 g/mol
Exact Mass728.23
IUPAC NameN-[2-[11-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESN/C(Cl)=C\N(N)c1ccc(Cl)cc1-c1cc(=O)n(C2CCCCCNC(=O)C(CCNC(=O)c3ccn(C(F)F)n3)Nc3cccc2c3)cn1
InChIInChI=1S/C33H36Cl2F2N10O3/c34-21-8-9-28(46(39)18-29(35)38)23(16-21)26-17-30(48)45(19-42-26)27-7-2-1-3-12-40-31(49)24(43-22-6-4-5-20(27)15-22)10-13-41-32(50)25-11-14-47(44-25)33(36)37/h4-6,8-9,11,14-19,24,27,33,43H,1-3,7,10,12-13,38-39H2,(H,40,49)(H,41,50)/b29-18-
InChIKeyMAMZBKXWONTHEW-MIXAMLLLSA-N
XLogP4.71
TPSA178.22 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.62
LogP ≤ 54.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[11-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[11-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-[11-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide (CID 126545984) is N-[2-[11-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[11-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-[11-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide is N/C(Cl)=C\N(N)c1ccc(Cl)cc1-c1cc(=O)n(C2CCCCCNC(=O)C(CCNC(=O)c3ccn(C(F)F)n3)Nc3cccc2c3)cn1.
What is the InChIKey of N-[2-[11-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is MAMZBKXWONTHEW-MIXAMLLLSA-N. The full InChI is InChI=1S/C33H36Cl2F2N10O3/c34-21-8-9-28(46(39)18-29(35)38)23(16-21)26-17-30(48)45(19-42-26)27-7-2-1-3-12-40-31(49)24(43-22-6-4-5-20(27)15-22)10-13-41-32(50)25-11-14-47(44-25)33(36)37/h4-6,8-9,11,14-19,24,27,33,43H,1-3,7,10,12-13,38-39H2,(H,40,49)(H,41,50)/b29-18-.
What are the key properties of N-[2-[11-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
N-[2-[11-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 729.62 g/mol, XLogP of 4.71, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[11-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 126545984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).