[3-(4-fluorophenyl)-1-methylindazol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone

C26H25FN6O2S — CID 67288069

IUPAC[3-(4-fluorophenyl)-1-methylindazol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
SMILESCn1nc(-c2ccc(F)cc2)c2cc(C(=O)N3CC(N[C@H]4CCN(C(=O)c5cscn5)C4)C3)ccc21
InChIInChI=1S/C26H25FN6O2S/c1-31-23-7-4-17(10-21(23)24(30-31)16-2-5-18(27)6-3-16)25(34)33-12-20(13-33)29-19-8-9-32(11-19)26(35)22-14-36-15-28-22/h2-7,10,14-15,19-20,29H,8-9,11-13H2,1H3/t19-/m0/s1
InChIKeyMGEAGMJCWWIBNZ-IBGZPJMESA-N
MW504.59 g/mol
LogP3.16
Rot. Bonds5

About [3-(4-fluorophenyl)-1-methylindazol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone

[3-(4-fluorophenyl)-1-methylindazol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone (PubChem CID 67288069) has the molecular formula C26H25FN6O2S and a molecular weight of 504.59 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1-methylindazol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1-methylindazol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
PubChem CID67288069
Molecular FormulaC26H25FN6O2S
Molecular Weight504.59 g/mol
Exact Mass504.17
IUPAC Name[3-(4-fluorophenyl)-1-methylindazol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
SMILESCn1nc(-c2ccc(F)cc2)c2cc(C(=O)N3CC(N[C@H]4CCN(C(=O)c5cscn5)C4)C3)ccc21
InChIInChI=1S/C26H25FN6O2S/c1-31-23-7-4-17(10-21(23)24(30-31)16-2-5-18(27)6-3-16)25(34)33-12-20(13-33)29-19-8-9-32(11-19)26(35)22-14-36-15-28-22/h2-7,10,14-15,19-20,29H,8-9,11-13H2,1H3/t19-/m0/s1
InChIKeyMGEAGMJCWWIBNZ-IBGZPJMESA-N
XLogP3.16
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 67288781
(3-phenyl-1H-indol-6-yl)-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 67289595
[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methanone
CID 67288177
[(3S)-3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 67287786
[3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 67518402
[(3S)-3-[[1-[3-(4-fluorophenyl)-1-methylindole-6-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 67288833
[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone
CID 67290203
[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 143704110
[3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 67518227
(4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413852
[1-(2,2-difluoroethyl)indol-5-yl]-[3-[[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 56963597
[1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 77260207

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1-methylindazol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone?
The IUPAC name of [3-(4-fluorophenyl)-1-methylindazol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone (CID 67288069) is [3-(4-fluorophenyl)-1-methylindazol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone.
What is the SMILES notation for [3-(4-fluorophenyl)-1-methylindazol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone?
The canonical SMILES for [3-(4-fluorophenyl)-1-methylindazol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone is Cn1nc(-c2ccc(F)cc2)c2cc(C(=O)N3CC(N[C@H]4CCN(C(=O)c5cscn5)C4)C3)ccc21.
What is the InChIKey of [3-(4-fluorophenyl)-1-methylindazol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone?
The InChIKey is MGEAGMJCWWIBNZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25FN6O2S/c1-31-23-7-4-17(10-21(23)24(30-31)16-2-5-18(27)6-3-16)25(34)33-12-20(13-33)29-19-8-9-32(11-19)26(35)22-14-36-15-28-22/h2-7,10,14-15,19-20,29H,8-9,11-13H2,1H3/t19-/m0/s1.
What are the key properties of [3-(4-fluorophenyl)-1-methylindazol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone?
[3-(4-fluorophenyl)-1-methylindazol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone has a molecular weight of 504.59 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1-methylindazol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone is sourced from PubChem (CID 67288069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).