N-[4-cyclohexyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-5-fluoro-1H-indazol-3-amine

C24H21F4N5 — CID 10139100

IUPACN-[4-cyclohexyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-5-fluoro-1H-indazol-3-amine
SMILESFc1ccc2[nH]nc(Nc3nc(-c4ccccc4C(F)(F)F)cc(C4CCCCC4)n3)c2c1
InChIInChI=1S/C24H21F4N5/c25-15-10-11-19-17(12-15)22(33-32-19)31-23-29-20(14-6-2-1-3-7-14)13-21(30-23)16-8-4-5-9-18(16)24(26,27)28/h4-5,8-14H,1-3,6-7H2,(H2,29,30,31,32,33)
InChIKeyTXMDSSNSPATCCR-UHFFFAOYSA-N
MW455.46 g/mol
LogP6.97
Rot. Bonds4

About N-[4-cyclohexyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-5-fluoro-1H-indazol-3-amine

N-[4-cyclohexyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-5-fluoro-1H-indazol-3-amine (PubChem CID 10139100) has the molecular formula C24H21F4N5 and a molecular weight of 455.46 g/mol. Its IUPAC name is N-[4-cyclohexyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-5-fluoro-1H-indazol-3-amine.

Molecular Properties

Compound NameN-[4-cyclohexyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-5-fluoro-1H-indazol-3-amine
PubChem CID10139100
Molecular FormulaC24H21F4N5
Molecular Weight455.46 g/mol
Exact Mass455.17
IUPAC NameN-[4-cyclohexyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-5-fluoro-1H-indazol-3-amine
SMILESFc1ccc2[nH]nc(Nc3nc(-c4ccccc4C(F)(F)F)cc(C4CCCCC4)n3)c2c1
InChIInChI=1S/C24H21F4N5/c25-15-10-11-19-17(12-15)22(33-32-19)31-23-29-20(14-6-2-1-3-7-14)13-21(30-23)16-8-4-5-9-18(16)24(26,27)28/h4-5,8-14H,1-3,6-7H2,(H2,29,30,31,32,33)
InChIKeyTXMDSSNSPATCCR-UHFFFAOYSA-N
XLogP6.97
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclohexyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-5-fluoro-1H-indazol-3-amine?
The IUPAC name of N-[4-cyclohexyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-5-fluoro-1H-indazol-3-amine (CID 10139100) is N-[4-cyclohexyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-5-fluoro-1H-indazol-3-amine.
What is the SMILES notation for N-[4-cyclohexyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-5-fluoro-1H-indazol-3-amine?
The canonical SMILES for N-[4-cyclohexyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-5-fluoro-1H-indazol-3-amine is Fc1ccc2[nH]nc(Nc3nc(-c4ccccc4C(F)(F)F)cc(C4CCCCC4)n3)c2c1.
What is the InChIKey of N-[4-cyclohexyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-5-fluoro-1H-indazol-3-amine?
The InChIKey is TXMDSSNSPATCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5/c25-15-10-11-19-17(12-15)22(33-32-19)31-23-29-20(14-6-2-1-3-7-14)13-21(30-23)16-8-4-5-9-18(16)24(26,27)28/h4-5,8-14H,1-3,6-7H2,(H2,29,30,31,32,33).
What are the key properties of N-[4-cyclohexyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-5-fluoro-1H-indazol-3-amine?
N-[4-cyclohexyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-5-fluoro-1H-indazol-3-amine has a molecular weight of 455.46 g/mol, XLogP of 6.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclohexyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-5-fluoro-1H-indazol-3-amine is sourced from PubChem (CID 10139100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).