5-[4-(1H-indazol-3-ylamino)pyrido[2,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one

C22H13F3N8O — CID 58936047

IUPAC5-[4-(1H-indazol-3-ylamino)pyrido[2,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(-c3nc(Nc4n[nH]c5ccccc45)c4cccnc4n3)c(C(F)(F)F)c12
InChIInChI=1S/C22H13F3N8O/c23-22(24,25)16-11(7-8-14-15(16)21(34)33-31-14)18-27-17-12(5-3-9-26-17)19(28-18)29-20-10-4-1-2-6-13(10)30-32-20/h1-9H,(H2,31,33,34)(H2,26,27,28,29,30,32)
InChIKeyRSHFMSAAHJZUBV-UHFFFAOYSA-N
MW462.40 g/mol
LogP4.50
Rot. Bonds3

About 5-[4-(1H-indazol-3-ylamino)pyrido[2,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one

5-[4-(1H-indazol-3-ylamino)pyrido[2,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (PubChem CID 58936047) has the molecular formula C22H13F3N8O and a molecular weight of 462.40 g/mol. Its IUPAC name is 5-[4-(1H-indazol-3-ylamino)pyrido[2,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[4-(1H-indazol-3-ylamino)pyrido[2,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
PubChem CID58936047
Molecular FormulaC22H13F3N8O
Molecular Weight462.40 g/mol
Exact Mass462.12
IUPAC Name5-[4-(1H-indazol-3-ylamino)pyrido[2,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(-c3nc(Nc4n[nH]c5ccccc45)c4cccnc4n3)c(C(F)(F)F)c12
InChIInChI=1S/C22H13F3N8O/c23-22(24,25)16-11(7-8-14-15(16)21(34)33-31-14)18-27-17-12(5-3-9-26-17)19(28-18)29-20-10-4-1-2-6-13(10)30-32-20/h1-9H,(H2,31,33,34)(H2,26,27,28,29,30,32)
InChIKeyRSHFMSAAHJZUBV-UHFFFAOYSA-N
XLogP4.50
TPSA128.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1H-indazol-3-ylamino)pyrido[2,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[4-(1H-indazol-3-ylamino)pyrido[2,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (CID 58936047) is 5-[4-(1H-indazol-3-ylamino)pyrido[2,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[4-(1H-indazol-3-ylamino)pyrido[2,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[4-(1H-indazol-3-ylamino)pyrido[2,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2ccc(-c3nc(Nc4n[nH]c5ccccc45)c4cccnc4n3)c(C(F)(F)F)c12.
What is the InChIKey of 5-[4-(1H-indazol-3-ylamino)pyrido[2,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The InChIKey is RSHFMSAAHJZUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N8O/c23-22(24,25)16-11(7-8-14-15(16)21(34)33-31-14)18-27-17-12(5-3-9-26-17)19(28-18)29-20-10-4-1-2-6-13(10)30-32-20/h1-9H,(H2,31,33,34)(H2,26,27,28,29,30,32).
What are the key properties of 5-[4-(1H-indazol-3-ylamino)pyrido[2,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
5-[4-(1H-indazol-3-ylamino)pyrido[2,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one has a molecular weight of 462.40 g/mol, XLogP of 4.50, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1H-indazol-3-ylamino)pyrido[2,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58936047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).