[(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-(2-methylmorpholin-4-yl)methanone

C26H29F2N5O4S — CID 168940308

IUPAC[(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-(2-methylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)[C@@H]2CCN2S(=O)(=O)c2ccc(N3CCC(F)(F)C3)c(-c3cc4ncccc4[nH]3)c2)CCO1
InChIInChI=1S/C26H29F2N5O4S/c1-17-15-31(11-12-37-17)25(34)24-6-9-33(24)38(35,36)18-4-5-23(32-10-7-26(27,28)16-32)19(13-18)21-14-22-20(30-21)3-2-8-29-22/h2-5,8,13-14,17,24,30H,6-7,9-12,15-16H2,1H3/t17?,24-/m0/s1
InChIKeyNYQDDMTWLPRUSP-UCSBTNPJSA-N
MW545.61 g/mol
LogP3.09
Rot. Bonds5

About [(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-(2-methylmorpholin-4-yl)methanone

[(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-(2-methylmorpholin-4-yl)methanone (PubChem CID 168940308) has the molecular formula C26H29F2N5O4S and a molecular weight of 545.61 g/mol. Its IUPAC name is [(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-(2-methylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-(2-methylmorpholin-4-yl)methanone
PubChem CID168940308
Molecular FormulaC26H29F2N5O4S
Molecular Weight545.61 g/mol
Exact Mass545.19
IUPAC Name[(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-(2-methylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)[C@@H]2CCN2S(=O)(=O)c2ccc(N3CCC(F)(F)C3)c(-c3cc4ncccc4[nH]3)c2)CCO1
InChIInChI=1S/C26H29F2N5O4S/c1-17-15-31(11-12-37-17)25(34)24-6-9-33(24)38(35,36)18-4-5-23(32-10-7-26(27,28)16-32)19(13-18)21-14-22-20(30-21)3-2-8-29-22/h2-5,8,13-14,17,24,30H,6-7,9-12,15-16H2,1H3/t17?,24-/m0/s1
InChIKeyNYQDDMTWLPRUSP-UCSBTNPJSA-N
XLogP3.09
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-(2-methylmorpholin-4-yl)methanone with MolForge

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Related Compounds

[(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 168941009
2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen
CID 168941111
2-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylamino]-N-(2-methoxyethyl)-N,2-dimethylpropanamide
CID 168941041
3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide
CID 168941105
(3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one
CID 168940371
[(1R,2S,5S)-3-[4-(azetidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-3-azabicyclo[3.2.0]hept-6-yn-2-yl]-morpholin-4-ylmethanone
CID 168940573
[4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane
CID 176573732
(3-cyclopropyl-1,2-oxazol-5-yl)-[2-(1H-pyrrolo[3,2-b]pyridin-2-yl)morpholin-4-yl]methanone
CID 155526997
3-(1H-indol-2-yl)-N-methyl-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940994
tert-butyl 2-[[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 170762456
(3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 168940741
1-(2-methylmorpholin-4-yl)-2-pyridin-2-ylsulfanylpropan-1-one
CID 78832095

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-(2-methylmorpholin-4-yl)methanone?
The IUPAC name of [(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-(2-methylmorpholin-4-yl)methanone (CID 168940308) is [(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-(2-methylmorpholin-4-yl)methanone.
What is the SMILES notation for [(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-(2-methylmorpholin-4-yl)methanone?
The canonical SMILES for [(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-(2-methylmorpholin-4-yl)methanone is CC1CN(C(=O)[C@@H]2CCN2S(=O)(=O)c2ccc(N3CCC(F)(F)C3)c(-c3cc4ncccc4[nH]3)c2)CCO1.
What is the InChIKey of [(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-(2-methylmorpholin-4-yl)methanone?
The InChIKey is NYQDDMTWLPRUSP-UCSBTNPJSA-N. The full InChI is InChI=1S/C26H29F2N5O4S/c1-17-15-31(11-12-37-17)25(34)24-6-9-33(24)38(35,36)18-4-5-23(32-10-7-26(27,28)16-32)19(13-18)21-14-22-20(30-21)3-2-8-29-22/h2-5,8,13-14,17,24,30H,6-7,9-12,15-16H2,1H3/t17?,24-/m0/s1.
What are the key properties of [(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-(2-methylmorpholin-4-yl)methanone?
[(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-(2-methylmorpholin-4-yl)methanone has a molecular weight of 545.61 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-(2-methylmorpholin-4-yl)methanone is sourced from PubChem (CID 168940308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).