6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide

C25H16F3N9O — CID 137382052

IUPAC6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide
SMILESO=C(Nc1ccnnc1C(F)(F)F)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1
InChIInChI=1S/C25H16F3N9O/c26-25(27,28)22-18(5-8-30-37-22)34-24(38)20-10-13-1-2-14(11-19(13)33-20)23-29-7-6-21(35-23)32-16-3-4-17-15(9-16)12-31-36-17/h1-12,33H,(H,31,36)(H,29,32,35)(H,30,34,38)
InChIKeyMMCBCKYLUKEILV-UHFFFAOYSA-N
MW515.46 g/mol
LogP5.31
Rot. Bonds5

About 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide

6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide (PubChem CID 137382052) has the molecular formula C25H16F3N9O and a molecular weight of 515.46 g/mol. Its IUPAC name is 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide
PubChem CID137382052
Molecular FormulaC25H16F3N9O
Molecular Weight515.46 g/mol
Exact Mass515.14
IUPAC Name6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide
SMILESO=C(Nc1ccnnc1C(F)(F)F)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1
InChIInChI=1S/C25H16F3N9O/c26-25(27,28)22-18(5-8-30-37-22)34-24(38)20-10-13-1-2-14(11-19(13)33-20)23-29-7-6-21(35-23)32-16-3-4-17-15(9-16)12-31-36-17/h1-12,33H,(H,31,36)(H,29,32,35)(H,30,34,38)
InChIKeyMMCBCKYLUKEILV-UHFFFAOYSA-N
XLogP5.31
TPSA137.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloropyridazin-4-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137369649
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]-1H-indole-2-carboxamide
CID 137381918
5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide
CID 137369561
N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 166862949
6-[4-(1H-indazol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide
CID 137370324
N-[2-[2-[1-[(6-methylpyridazin-4-yl)amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine
CID 167203032
2-(5-chloropyridazin-4-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone
CID 147495090
1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-(1,2,4-triazin-5-yl)ethanone
CID 153252153
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indole-2-carboxamide
CID 137379383
N-[2-[2-[1-[[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine
CID 167202857
1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]ethanone
CID 147177808
1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-(1,2-oxazol-4-yl)ethanone
CID 153259440

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide?
The IUPAC name of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide (CID 137382052) is 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide is O=C(Nc1ccnnc1C(F)(F)F)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1.
What is the InChIKey of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide?
The InChIKey is MMCBCKYLUKEILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N9O/c26-25(27,28)22-18(5-8-30-37-22)34-24(38)20-10-13-1-2-14(11-19(13)33-20)23-29-7-6-21(35-23)32-16-3-4-17-15(9-16)12-31-36-17/h1-12,33H,(H,31,36)(H,29,32,35)(H,30,34,38).
What are the key properties of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide?
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide has a molecular weight of 515.46 g/mol, XLogP of 5.31, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 137382052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).