4-[1-(benzenesulfonyl)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C21H18F2N6O2S — CID 58395739

IUPAC4-[1-(benzenesulfonyl)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3nccc(N4C[C@H](F)[C@@H](F)C4)c23)n1
InChIInChI=1S/C21H18F2N6O2S/c22-15-11-28(12-16(15)23)18-7-9-25-20-19(18)14(17-6-8-26-21(24)27-17)10-29(20)32(30,31)13-4-2-1-3-5-13/h1-10,15-16H,11-12H2,(H2,24,26,27)/t15-,16-/m0/s1
InChIKeyXAKAZFVHCMBREW-HOTGVXAUSA-N
MW456.48 g/mol
LogP2.81
Rot. Bonds4

About 4-[1-(benzenesulfonyl)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

4-[1-(benzenesulfonyl)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 58395739) has the molecular formula C21H18F2N6O2S and a molecular weight of 456.48 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
PubChem CID58395739
Molecular FormulaC21H18F2N6O2S
Molecular Weight456.48 g/mol
Exact Mass456.12
IUPAC Name4-[1-(benzenesulfonyl)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3nccc(N4C[C@H](F)[C@@H](F)C4)c23)n1
InChIInChI=1S/C21H18F2N6O2S/c22-15-11-28(12-16(15)23)18-7-9-25-20-19(18)14(17-6-8-26-21(24)27-17)10-29(20)32(30,31)13-4-2-1-3-5-13/h1-10,15-16H,11-12H2,(H2,24,26,27)/t15-,16-/m0/s1
InChIKeyXAKAZFVHCMBREW-HOTGVXAUSA-N
XLogP2.81
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 58395739) is 4-[1-(benzenesulfonyl)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is Nc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3nccc(N4C[C@H](F)[C@@H](F)C4)c23)n1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is XAKAZFVHCMBREW-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H18F2N6O2S/c22-15-11-28(12-16(15)23)18-7-9-25-20-19(18)14(17-6-8-26-21(24)27-17)10-29(20)32(30,31)13-4-2-1-3-5-13/h1-10,15-16H,11-12H2,(H2,24,26,27)/t15-,16-/m0/s1.
What are the key properties of 4-[1-(benzenesulfonyl)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
4-[1-(benzenesulfonyl)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 456.48 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 58395739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).