(1S)-1-[6-[4-methoxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine

C22H21F3N6O — CID 118663976

IUPAC(1S)-1-[6-[4-methoxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine
SMILESCCC[C@H](N)c1cccc(-c2cc(OC)c3cnn(-c4nccc(C(F)(F)F)n4)c3c2)n1
InChIInChI=1S/C22H21F3N6O/c1-3-5-15(26)17-7-4-6-16(29-17)13-10-18-14(19(11-13)32-2)12-28-31(18)21-27-9-8-20(30-21)22(23,24)25/h4,6-12,15H,3,5,26H2,1-2H3/t15-/m0/s1
InChIKeyGJFHOJFAOMTICS-HNNXBMFYSA-N
MW442.45 g/mol
LogP4.70
Rot. Bonds6

About (1S)-1-[6-[4-methoxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine

(1S)-1-[6-[4-methoxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine (PubChem CID 118663976) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is (1S)-1-[6-[4-methoxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine.

Molecular Properties

Compound Name(1S)-1-[6-[4-methoxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine
PubChem CID118663976
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name(1S)-1-[6-[4-methoxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine
SMILESCCC[C@H](N)c1cccc(-c2cc(OC)c3cnn(-c4nccc(C(F)(F)F)n4)c3c2)n1
InChIInChI=1S/C22H21F3N6O/c1-3-5-15(26)17-7-4-6-16(29-17)13-10-18-14(19(11-13)32-2)12-28-31(18)21-27-9-8-20(30-21)22(23,24)25/h4,6-12,15H,3,5,26H2,1-2H3/t15-/m0/s1
InChIKeyGJFHOJFAOMTICS-HNNXBMFYSA-N
XLogP4.70
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[4-methoxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine?
The IUPAC name of (1S)-1-[6-[4-methoxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine (CID 118663976) is (1S)-1-[6-[4-methoxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine.
What is the SMILES notation for (1S)-1-[6-[4-methoxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine?
The canonical SMILES for (1S)-1-[6-[4-methoxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine is CCC[C@H](N)c1cccc(-c2cc(OC)c3cnn(-c4nccc(C(F)(F)F)n4)c3c2)n1.
What is the InChIKey of (1S)-1-[6-[4-methoxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine?
The InChIKey is GJFHOJFAOMTICS-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-3-5-15(26)17-7-4-6-16(29-17)13-10-18-14(19(11-13)32-2)12-28-31(18)21-27-9-8-20(30-21)22(23,24)25/h4,6-12,15H,3,5,26H2,1-2H3/t15-/m0/s1.
What are the key properties of (1S)-1-[6-[4-methoxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine?
(1S)-1-[6-[4-methoxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine has a molecular weight of 442.45 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[4-methoxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine is sourced from PubChem (CID 118663976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).