N-(5,7-difluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

C23H18F5N5 — CID 10204783

IUPACN-(5,7-difluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESFc1cc(F)c2[nH]nc(Nc3nc(-c4ccccc4C(F)(F)F)nc4c3CCCCC4)c2c1
InChIInChI=1S/C23H18F5N5/c24-12-10-15-19(17(25)11-12)32-33-22(15)31-21-14-7-2-1-3-9-18(14)29-20(30-21)13-6-4-5-8-16(13)23(26,27)28/h4-6,8,10-11H,1-3,7,9H2,(H2,29,30,31,32,33)
InChIKeyLCSVVVASQVXCPT-UHFFFAOYSA-N
MW459.42 g/mol
LogP6.33
Rot. Bonds3

About N-(5,7-difluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

N-(5,7-difluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 10204783) has the molecular formula C23H18F5N5 and a molecular weight of 459.42 g/mol. Its IUPAC name is N-(5,7-difluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(5,7-difluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID10204783
Molecular FormulaC23H18F5N5
Molecular Weight459.42 g/mol
Exact Mass459.15
IUPAC NameN-(5,7-difluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESFc1cc(F)c2[nH]nc(Nc3nc(-c4ccccc4C(F)(F)F)nc4c3CCCCC4)c2c1
InChIInChI=1S/C23H18F5N5/c24-12-10-15-19(17(25)11-12)32-33-22(15)31-21-14-7-2-1-3-9-18(14)29-20(30-21)13-6-4-5-8-16(13)23(26,27)28/h4-6,8,10-11H,1-3,7,9H2,(H2,29,30,31,32,33)
InChIKeyLCSVVVASQVXCPT-UHFFFAOYSA-N
XLogP6.33
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(5,7-difluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine with MolForge

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Related Compounds

1H-pyrazolo[3,4-b]quinolin-3-amine
CID 667632
N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine
CID 6419766
4-methyl-6-phenyl-2H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 821854
6-phenyl-~{N}3-[4-(trifluoromethyl)phenyl]-1~{H}-pyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 71549763
5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
CID 10410148
5-methyl-N-(2-naphthyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 71594991
5-Methyl-2,6-diphenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 684862
2,5-Dimethyl-3,6-diphenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 684860
4,6-diphenyl-1H-pyrazolo[3,4-b]pyridin-3-amine
CID 2048804
N2-methyl-N4-(5-methyl-1H-pyrazol-3-yl)-N2-phenylquinazoline-2,4-diamine
CID 9858715
2-N-[(4-fluorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
CID 9924438
N-(5-methyl-1H-pyrazol-3-yl)-2-naphthalen-2-ylquinazolin-4-amine
CID 9946460

Frequently Asked Questions

What is the IUPAC name of N-(5,7-difluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of N-(5,7-difluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 10204783) is N-(5,7-difluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for N-(5,7-difluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for N-(5,7-difluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is Fc1cc(F)c2[nH]nc(Nc3nc(-c4ccccc4C(F)(F)F)nc4c3CCCCC4)c2c1.
What is the InChIKey of N-(5,7-difluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is LCSVVVASQVXCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N5/c24-12-10-15-19(17(25)11-12)32-33-22(15)31-21-14-7-2-1-3-9-18(14)29-20(30-21)13-6-4-5-8-16(13)23(26,27)28/h4-6,8,10-11H,1-3,7,9H2,(H2,29,30,31,32,33).
What are the key properties of N-(5,7-difluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
N-(5,7-difluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 459.42 g/mol, XLogP of 6.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-difluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 10204783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).