[(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

C26H29F2N5O4S — CID 168941009

IUPAC[(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
SMILESC[C@@H]1COCCN1C(=O)[C@@H]1CCN1S(=O)(=O)c1ccc(N2CCC(F)(F)C2)c(-c2cc3ncccc3[nH]2)c1
InChIInChI=1S/C26H29F2N5O4S/c1-17-15-37-12-11-32(17)25(34)24-6-9-33(24)38(35,36)18-4-5-23(31-10-7-26(27,28)16-31)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+/m1/s1
InChIKeyRJNJAPGNIWJCNB-OSPHWJPCSA-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]-[(3R)-3-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]-[(3R)-3-methylmorpholin-4-yl]methanone (PubChem CID 168941009) 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]-[(3R)-3-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]-[(3R)-3-methylmorpholin-4-yl]methanone
PubChem CID168941009
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]-[(3R)-3-methylmorpholin-4-yl]methanone
SMILESC[C@@H]1COCCN1C(=O)[C@@H]1CCN1S(=O)(=O)c1ccc(N2CCC(F)(F)C2)c(-c2cc3ncccc3[nH]2)c1
InChIInChI=1S/C26H29F2N5O4S/c1-17-15-37-12-11-32(17)25(34)24-6-9-33(24)38(35,36)18-4-5-23(31-10-7-26(27,28)16-31)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+/m1/s1
InChIKeyRJNJAPGNIWJCNB-OSPHWJPCSA-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

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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]-[(3R)-3-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]-[(3R)-3-methylmorpholin-4-yl]methanone (CID 168941009) is [(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.
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]-[(3R)-3-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]-[(3R)-3-methylmorpholin-4-yl]methanone is C[C@@H]1COCCN1C(=O)[C@@H]1CCN1S(=O)(=O)c1ccc(N2CCC(F)(F)C2)c(-c2cc3ncccc3[nH]2)c1.
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]-[(3R)-3-methylmorpholin-4-yl]methanone?
The InChIKey is RJNJAPGNIWJCNB-OSPHWJPCSA-N. The full InChI is InChI=1S/C26H29F2N5O4S/c1-17-15-37-12-11-32(17)25(34)24-6-9-33(24)38(35,36)18-4-5-23(31-10-7-26(27,28)16-31)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+/m1/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]-[(3R)-3-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]-[(3R)-3-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]-[(3R)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 168941009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).