2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-1-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethanone

C23H22ClF3N6O3 — CID 171636563

IUPAC2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-1-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethanone
SMILESNc1cc(C(=O)N2CC(c3nn(CC(=O)N4CCO[C@@H](C(F)(F)F)C4)c4ccc(Cl)cc34)C2)ccn1
InChIInChI=1S/C23H22ClF3N6O3/c24-15-1-2-17-16(8-15)21(14-9-32(10-14)22(35)13-3-4-29-19(28)7-13)30-33(17)12-20(34)31-5-6-36-18(11-31)23(25,26)27/h1-4,7-8,14,18H,5-6,9-12H2,(H2,28,29)/t18-/m1/s1
InChIKeyDATOXQBJGWDAKO-GOSISDBHSA-N
MW522.92 g/mol
LogP2.70
Rot. Bonds4

About 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-1-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethanone

2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-1-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethanone (PubChem CID 171636563) has the molecular formula C23H22ClF3N6O3 and a molecular weight of 522.92 g/mol. Its IUPAC name is 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-1-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-1-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethanone
PubChem CID171636563
Molecular FormulaC23H22ClF3N6O3
Molecular Weight522.92 g/mol
Exact Mass522.14
IUPAC Name2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-1-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethanone
SMILESNc1cc(C(=O)N2CC(c3nn(CC(=O)N4CCO[C@@H](C(F)(F)F)C4)c4ccc(Cl)cc34)C2)ccn1
InChIInChI=1S/C23H22ClF3N6O3/c24-15-1-2-17-16(8-15)21(14-9-32(10-14)22(35)13-3-4-29-19(28)7-13)30-33(17)12-20(34)31-5-6-36-18(11-31)23(25,26)27/h1-4,7-8,14,18H,5-6,9-12H2,(H2,28,29)/t18-/m1/s1
InChIKeyDATOXQBJGWDAKO-GOSISDBHSA-N
XLogP2.70
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.92
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone
CID 171636786
2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4-fluoroindazol-1-yl]-1-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethanone;hydrochloride
CID 171636663
2-[3-[1-(2-amino-3-methylpyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone
CID 171636757
2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4-chloro-5-fluoroindazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 171636925
2-[3-[1-(2-amino-3-methylpyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone;hydrochloride
CID 171636756
2-[3-[1-(2-aminopyrimidine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 171636707
2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5-fluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 171636685
2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethanone
CID 171636669
2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4-fluoroindazol-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)acetamide
CID 171636850
4-(2-aminopyridine-4-carbonyl)morpholine-2-carbonitrile
CID 79676652
(2-amino-4-pyridinyl)-[(2S)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]methanone
CID 25374537
2-[3-[1-[2-(cyclopropylamino)pyridine-4-carbonyl]azetidin-3-yl]-4,7-difluoroindazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 171636698

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-1-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethanone?
The IUPAC name of 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-1-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethanone (CID 171636563) is 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-1-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethanone.
What is the SMILES notation for 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-1-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethanone?
The canonical SMILES for 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-1-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethanone is Nc1cc(C(=O)N2CC(c3nn(CC(=O)N4CCO[C@@H](C(F)(F)F)C4)c4ccc(Cl)cc34)C2)ccn1.
What is the InChIKey of 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-1-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethanone?
The InChIKey is DATOXQBJGWDAKO-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22ClF3N6O3/c24-15-1-2-17-16(8-15)21(14-9-32(10-14)22(35)13-3-4-29-19(28)7-13)30-33(17)12-20(34)31-5-6-36-18(11-31)23(25,26)27/h1-4,7-8,14,18H,5-6,9-12H2,(H2,28,29)/t18-/m1/s1.
What are the key properties of 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-1-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethanone?
2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-1-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethanone has a molecular weight of 522.92 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-1-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethanone is sourced from PubChem (CID 171636563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).