[1-(2,2-difluoroethyl)indol-5-yl]-[3-[[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone

C22H23F2N5O2S — CID 56963597

IUPAC[1-(2,2-difluoroethyl)indol-5-yl]-[3-[[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
SMILESO=C(c1ccc2c(ccn2CC(F)F)c1)N1CC(N[C@@H]2CCN(C(=O)c3nccs3)C2)C1
InChIInChI=1S/C22H23F2N5O2S/c23-19(24)13-27-6-3-14-9-15(1-2-18(14)27)21(30)29-11-17(12-29)26-16-4-7-28(10-16)22(31)20-25-5-8-32-20/h1-3,5-6,8-9,16-17,19,26H,4,7,10-13H2/t16-/m1/s1
InChIKeyGADZYOJUGBPAKR-MRXNPFEDSA-N
MW459.52 g/mol
LogP2.69
Rot. Bonds6

About [1-(2,2-difluoroethyl)indol-5-yl]-[3-[[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone

[1-(2,2-difluoroethyl)indol-5-yl]-[3-[[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone (PubChem CID 56963597) has the molecular formula C22H23F2N5O2S and a molecular weight of 459.52 g/mol. Its IUPAC name is [1-(2,2-difluoroethyl)indol-5-yl]-[3-[[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,2-difluoroethyl)indol-5-yl]-[3-[[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
PubChem CID56963597
Molecular FormulaC22H23F2N5O2S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name[1-(2,2-difluoroethyl)indol-5-yl]-[3-[[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
SMILESO=C(c1ccc2c(ccn2CC(F)F)c1)N1CC(N[C@@H]2CCN(C(=O)c3nccs3)C2)C1
InChIInChI=1S/C22H23F2N5O2S/c23-19(24)13-27-6-3-14-9-15(1-2-18(14)27)21(30)29-11-17(12-29)26-16-4-7-28(10-16)22(31)20-25-5-8-32-20/h1-3,5-6,8-9,16-17,19,26H,4,7,10-13H2/t16-/m1/s1
InChIKeyGADZYOJUGBPAKR-MRXNPFEDSA-N
XLogP2.69
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(2,2-difluoroethyl)indol-5-yl]-[3-[[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone with MolForge

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Related Compounds

[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 59625878
(4-phenylphenyl)-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 56963413
[6-chloro-1-(4-fluorophenyl)indol-5-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 67518081
(3-phenyl-1H-indol-6-yl)-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 77260147
[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
phenyl-[(3S)-3-[[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 56963509
[(3S)-3-[[1-(5-phenyl-1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
CID 56963507
[1-(4-fluorophenyl)-2,3-dihydroindol-4-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 77260250
[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]carbamic acid
CID 67289625
(1-pyrimidin-2-ylindol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66839937
[(3S)-3-[[1-(6-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
CID 56963505
N-[1-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide
CID 56925181

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-difluoroethyl)indol-5-yl]-[3-[[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone?
The IUPAC name of [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) is [1-(2,2-difluoroethyl)indol-5-yl]-[3-[[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone.
What is the SMILES notation for [1-(2,2-difluoroethyl)indol-5-yl]-[3-[[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone?
The canonical SMILES for [1-(2,2-difluoroethyl)indol-5-yl]-[3-[[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone is O=C(c1ccc2c(ccn2CC(F)F)c1)N1CC(N[C@@H]2CCN(C(=O)c3nccs3)C2)C1.
What is the InChIKey of [1-(2,2-difluoroethyl)indol-5-yl]-[3-[[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone?
The InChIKey is GADZYOJUGBPAKR-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23F2N5O2S/c23-19(24)13-27-6-3-14-9-15(1-2-18(14)27)21(30)29-11-17(12-29)26-16-4-7-28(10-16)22(31)20-25-5-8-32-20/h1-3,5-6,8-9,16-17,19,26H,4,7,10-13H2/t16-/m1/s1.
What are the key properties of [1-(2,2-difluoroethyl)indol-5-yl]-[3-[[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone?
[1-(2,2-difluoroethyl)indol-5-yl]-[3-[[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone has a molecular weight of 459.52 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoroethyl)indol-5-yl]-[3-[[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone is sourced from PubChem (CID 56963597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).