N-[4-[3-[(dimethylamino)methyl]phenyl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C29H26F2N6O2 — CID 139413926

IUPACN-[4-[3-[(dimethylamino)methyl]phenyl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2-c2cccc(CN(C)C)c2)n1
InChIInChI=1S/C29H26F2N6O2/c1-36(2)16-17-7-5-8-18(13-17)25-19-15-33-37(3)27(19)21(31)14-23(25)35-29(38)22-11-12-32-28(34-22)26-20(30)9-6-10-24(26)39-4/h5-15H,16H2,1-4H3,(H,35,38)
InChIKeyDRFRYPYMLZCWEO-UHFFFAOYSA-N
MW528.56 g/mol
LogP5.30
Rot. Bonds7

About N-[4-[3-[(dimethylamino)methyl]phenyl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

N-[4-[3-[(dimethylamino)methyl]phenyl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 139413926) has the molecular formula C29H26F2N6O2 and a molecular weight of 528.56 g/mol. Its IUPAC name is N-[4-[3-[(dimethylamino)methyl]phenyl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[(dimethylamino)methyl]phenyl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID139413926
Molecular FormulaC29H26F2N6O2
Molecular Weight528.56 g/mol
Exact Mass528.21
IUPAC NameN-[4-[3-[(dimethylamino)methyl]phenyl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2-c2cccc(CN(C)C)c2)n1
InChIInChI=1S/C29H26F2N6O2/c1-36(2)16-17-7-5-8-18(13-17)25-19-15-33-37(3)27(19)21(31)14-23(25)35-29(38)22-11-12-32-28(34-22)26-20(30)9-6-10-24(26)39-4/h5-15H,16H2,1-4H3,(H,35,38)
InChIKeyDRFRYPYMLZCWEO-UHFFFAOYSA-N
XLogP5.30
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(dimethylamino)methyl]phenyl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-[3-[(dimethylamino)methyl]phenyl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 139413926) is N-[4-[3-[(dimethylamino)methyl]phenyl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-[3-[(dimethylamino)methyl]phenyl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-[3-[(dimethylamino)methyl]phenyl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2-c2cccc(CN(C)C)c2)n1.
What is the InChIKey of N-[4-[3-[(dimethylamino)methyl]phenyl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is DRFRYPYMLZCWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O2/c1-36(2)16-17-7-5-8-18(13-17)25-19-15-33-37(3)27(19)21(31)14-23(25)35-29(38)22-11-12-32-28(34-22)26-20(30)9-6-10-24(26)39-4/h5-15H,16H2,1-4H3,(H,35,38).
What are the key properties of N-[4-[3-[(dimethylamino)methyl]phenyl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
N-[4-[3-[(dimethylamino)methyl]phenyl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 528.56 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(dimethylamino)methyl]phenyl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139413926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).