N-[3-(2-cyanopropan-2-yl)-5-(imidazol-1-ylmethyl)phenyl]-2-fluoro-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

C36H32FN9O — CID 170210996

IUPACN-[3-(2-cyanopropan-2-yl)-5-(imidazol-1-ylmethyl)phenyl]-2-fluoro-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
SMILESCc1cc(F)c(C(=O)N(C)c2cc(Cn3ccnc3)cc(C(C)(C)C#N)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12
InChIInChI=1S/C36H32FN9O/c1-24-13-32(37)31(35(47)44(5)30-15-25(20-45-12-10-39-23-45)14-27(17-30)36(2,3)22-38)16-26(24)8-9-29-19-40-34-33(7-6-11-46(29)34)42-28-18-41-43(4)21-28/h6-7,10-19,21,23,42H,20H2,1-5H3
InChIKeyMNFCKDGVBOUXBQ-UHFFFAOYSA-N
MW625.71 g/mol
LogP5.98
Rot. Bonds7

About N-[3-(2-cyanopropan-2-yl)-5-(imidazol-1-ylmethyl)phenyl]-2-fluoro-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

N-[3-(2-cyanopropan-2-yl)-5-(imidazol-1-ylmethyl)phenyl]-2-fluoro-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 170210996) has the molecular formula C36H32FN9O and a molecular weight of 625.71 g/mol. Its IUPAC name is N-[3-(2-cyanopropan-2-yl)-5-(imidazol-1-ylmethyl)phenyl]-2-fluoro-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[3-(2-cyanopropan-2-yl)-5-(imidazol-1-ylmethyl)phenyl]-2-fluoro-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
PubChem CID170210996
Molecular FormulaC36H32FN9O
Molecular Weight625.71 g/mol
Exact Mass625.27
IUPAC NameN-[3-(2-cyanopropan-2-yl)-5-(imidazol-1-ylmethyl)phenyl]-2-fluoro-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
SMILESCc1cc(F)c(C(=O)N(C)c2cc(Cn3ccnc3)cc(C(C)(C)C#N)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12
InChIInChI=1S/C36H32FN9O/c1-24-13-32(37)31(35(47)44(5)30-15-25(20-45-12-10-39-23-45)14-27(17-30)36(2,3)22-38)16-26(24)8-9-29-19-40-34-33(7-6-11-46(29)34)42-28-18-41-43(4)21-28/h6-7,10-19,21,23,42H,20H2,1-5H3
InChIKeyMNFCKDGVBOUXBQ-UHFFFAOYSA-N
XLogP5.98
TPSA109.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.71
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyanopropan-2-yl)-5-(imidazol-1-ylmethyl)phenyl]-2-fluoro-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The IUPAC name of N-[3-(2-cyanopropan-2-yl)-5-(imidazol-1-ylmethyl)phenyl]-2-fluoro-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 170210996) is N-[3-(2-cyanopropan-2-yl)-5-(imidazol-1-ylmethyl)phenyl]-2-fluoro-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.
What is the SMILES notation for N-[3-(2-cyanopropan-2-yl)-5-(imidazol-1-ylmethyl)phenyl]-2-fluoro-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The canonical SMILES for N-[3-(2-cyanopropan-2-yl)-5-(imidazol-1-ylmethyl)phenyl]-2-fluoro-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is Cc1cc(F)c(C(=O)N(C)c2cc(Cn3ccnc3)cc(C(C)(C)C#N)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12.
What is the InChIKey of N-[3-(2-cyanopropan-2-yl)-5-(imidazol-1-ylmethyl)phenyl]-2-fluoro-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The InChIKey is MNFCKDGVBOUXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN9O/c1-24-13-32(37)31(35(47)44(5)30-15-25(20-45-12-10-39-23-45)14-27(17-30)36(2,3)22-38)16-26(24)8-9-29-19-40-34-33(7-6-11-46(29)34)42-28-18-41-43(4)21-28/h6-7,10-19,21,23,42H,20H2,1-5H3.
What are the key properties of N-[3-(2-cyanopropan-2-yl)-5-(imidazol-1-ylmethyl)phenyl]-2-fluoro-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
N-[3-(2-cyanopropan-2-yl)-5-(imidazol-1-ylmethyl)phenyl]-2-fluoro-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide has a molecular weight of 625.71 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-cyanopropan-2-yl)-5-(imidazol-1-ylmethyl)phenyl]-2-fluoro-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 170210996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).