4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C22H21F3N6O — CID 139330922

IUPAC4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nocc1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C22H21F3N6O/c1-12-17(11-32-31-12)13-4-5-15-16(9-27-19(15)7-13)20-18(22(23,24)25)10-28-21(30-20)29-14-3-2-6-26-8-14/h4-5,7,9-11,14,26-27H,2-3,6,8H2,1H3,(H,28,29,30)/t14-/m0/s1
InChIKeyDFSMZBJEXVPFIL-AWEZNQCLSA-N
MW442.45 g/mol
LogP4.77
Rot. Bonds4

About 4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 139330922) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID139330922
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nocc1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C22H21F3N6O/c1-12-17(11-32-31-12)13-4-5-15-16(9-27-19(15)7-13)20-18(22(23,24)25)10-28-21(30-20)29-14-3-2-6-26-8-14/h4-5,7,9-11,14,26-27H,2-3,6,8H2,1H3,(H,28,29,30)/t14-/m0/s1
InChIKeyDFSMZBJEXVPFIL-AWEZNQCLSA-N
XLogP4.77
TPSA91.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 139330922) is 4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nocc1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of 4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is DFSMZBJEXVPFIL-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-12-17(11-32-31-12)13-4-5-15-16(9-27-19(15)7-13)20-18(22(23,24)25)10-28-21(30-20)29-14-3-2-6-26-8-14/h4-5,7,9-11,14,26-27H,2-3,6,8H2,1H3,(H,28,29,30)/t14-/m0/s1.
What are the key properties of 4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 442.45 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 139330922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).