3,5-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide

C26H26F2N6O2 — CID 127053798

IUPAC3,5-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide
SMILESCN(c1c(F)cc(C(=O)N[C@H](CO)c2ccccc2)cc1F)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C26H26F2N6O2/c1-33(18-8-10-34(13-18)25-19-7-9-29-24(19)30-15-31-25)23-20(27)11-17(12-21(23)28)26(36)32-22(14-35)16-5-3-2-4-6-16/h2-7,9,11-12,15,18,22,35H,8,10,13-14H2,1H3,(H,32,36)(H,29,30,31)/t18-,22-/m1/s1
InChIKeyWGCLQYPBHLZIGD-XMSQKQJNSA-N
MW492.53 g/mol
LogP3.41
Rot. Bonds7

About 3,5-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide

3,5-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide (PubChem CID 127053798) has the molecular formula C26H26F2N6O2 and a molecular weight of 492.53 g/mol. Its IUPAC name is 3,5-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide.

Molecular Properties

Compound Name3,5-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide
PubChem CID127053798
Molecular FormulaC26H26F2N6O2
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC Name3,5-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide
SMILESCN(c1c(F)cc(C(=O)N[C@H](CO)c2ccccc2)cc1F)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C26H26F2N6O2/c1-33(18-8-10-34(13-18)25-19-7-9-29-24(19)30-15-31-25)23-20(27)11-17(12-21(23)28)26(36)32-22(14-35)16-5-3-2-4-6-16/h2-7,9,11-12,15,18,22,35H,8,10,13-14H2,1H3,(H,32,36)(H,29,30,31)/t18-,22-/m1/s1
InChIKeyWGCLQYPBHLZIGD-XMSQKQJNSA-N
XLogP3.41
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3,5-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide?
The IUPAC name of 3,5-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide (CID 127053798) is 3,5-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide.
What is the SMILES notation for 3,5-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide?
The canonical SMILES for 3,5-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide is CN(c1c(F)cc(C(=O)N[C@H](CO)c2ccccc2)cc1F)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 3,5-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide?
The InChIKey is WGCLQYPBHLZIGD-XMSQKQJNSA-N. The full InChI is InChI=1S/C26H26F2N6O2/c1-33(18-8-10-34(13-18)25-19-7-9-29-24(19)30-15-31-25)23-20(27)11-17(12-21(23)28)26(36)32-22(14-35)16-5-3-2-4-6-16/h2-7,9,11-12,15,18,22,35H,8,10,13-14H2,1H3,(H,32,36)(H,29,30,31)/t18-,22-/m1/s1.
What are the key properties of 3,5-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide?
3,5-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide has a molecular weight of 492.53 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide is sourced from PubChem (CID 127053798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).