(1S)-1-[6-[4-chloro-2-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2,2,2-trifluoroethanamine

C22H17ClF3N5O — CID 167428908

IUPAC(1S)-1-[6-[4-chloro-2-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2,2,2-trifluoroethanamine
SMILESCn1nc(-c2ccccn2)cc1Oc1cc(Cl)ccc1-c1ccc([C@H](N)C(F)(F)F)cn1
InChIInChI=1S/C22H17ClF3N5O/c1-31-20(11-18(30-31)17-4-2-3-9-28-17)32-19-10-14(23)6-7-15(19)16-8-5-13(12-29-16)21(27)22(24,25)26/h2-12,21H,27H2,1H3/t21-/m0/s1
InChIKeyPYGSDOIWVPSBEB-NRFANRHFSA-N
MW459.86 g/mol
LogP5.55
Rot. Bonds5

About (1S)-1-[6-[4-chloro-2-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2,2,2-trifluoroethanamine

(1S)-1-[6-[4-chloro-2-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2,2,2-trifluoroethanamine (PubChem CID 167428908) has the molecular formula C22H17ClF3N5O and a molecular weight of 459.86 g/mol. Its IUPAC name is (1S)-1-[6-[4-chloro-2-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-[6-[4-chloro-2-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2,2,2-trifluoroethanamine
PubChem CID167428908
Molecular FormulaC22H17ClF3N5O
Molecular Weight459.86 g/mol
Exact Mass459.11
IUPAC Name(1S)-1-[6-[4-chloro-2-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2,2,2-trifluoroethanamine
SMILESCn1nc(-c2ccccn2)cc1Oc1cc(Cl)ccc1-c1ccc([C@H](N)C(F)(F)F)cn1
InChIInChI=1S/C22H17ClF3N5O/c1-31-20(11-18(30-31)17-4-2-3-9-28-17)32-19-10-14(23)6-7-15(19)16-8-5-13(12-29-16)21(27)22(24,25)26/h2-12,21H,27H2,1H3/t21-/m0/s1
InChIKeyPYGSDOIWVPSBEB-NRFANRHFSA-N
XLogP5.55
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.86
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[6-[4-chloro-2-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2,2,2-trifluoroethanamine with MolForge

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Related Compounds

4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429425
4-[5-(2-amino-2-methylpropyl)-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429982
4-[4-(2-aminoethyl)phenyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167428922
(1S)-2,2,2-trifluoro-1-(4-pyridin-2-ylphenyl)ethanamine
CID 66510300
2-[4-chloro-2-(trifluoromethylsulfanyl)phenyl]pyridine
CID 132608405
4-(4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 168770758
2-(4-chloro-2-fluorophenyl)pyridine
CID 57200729
4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile
CID 167429687
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429866
5-(4-chloro-2-methoxyphenyl)-4-pyridin-2-yl-1,2-oxazol-3-amine
CID 80521231
2-(4-chlorophenyl)-4-methyl-5-pyridin-2-ylpyridine
CID 23550256
N-[(5-chloro-2-pyridin-2-ylphenyl)methyl]propan-2-amine
CID 66160704

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[4-chloro-2-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-[6-[4-chloro-2-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2,2,2-trifluoroethanamine (CID 167428908) is (1S)-1-[6-[4-chloro-2-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-[6-[4-chloro-2-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-[6-[4-chloro-2-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2,2,2-trifluoroethanamine is Cn1nc(-c2ccccn2)cc1Oc1cc(Cl)ccc1-c1ccc([C@H](N)C(F)(F)F)cn1.
What is the InChIKey of (1S)-1-[6-[4-chloro-2-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2,2,2-trifluoroethanamine?
The InChIKey is PYGSDOIWVPSBEB-NRFANRHFSA-N. The full InChI is InChI=1S/C22H17ClF3N5O/c1-31-20(11-18(30-31)17-4-2-3-9-28-17)32-19-10-14(23)6-7-15(19)16-8-5-13(12-29-16)21(27)22(24,25)26/h2-12,21H,27H2,1H3/t21-/m0/s1.
What are the key properties of (1S)-1-[6-[4-chloro-2-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2,2,2-trifluoroethanamine?
(1S)-1-[6-[4-chloro-2-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2,2,2-trifluoroethanamine has a molecular weight of 459.86 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[4-chloro-2-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 167428908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).