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

C27H28F2N6O2 — CID 127053799

IUPAC3,5-difluoro-N-[(1S)-2-methoxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide
SMILESCOC[C@@H](NC(=O)c1cc(F)c(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)c(F)c1)c1ccccc1
InChIInChI=1S/C27H28F2N6O2/c1-34(19-9-11-35(14-19)26-20-8-10-30-25(20)31-16-32-26)24-21(28)12-18(13-22(24)29)27(36)33-23(15-37-2)17-6-4-3-5-7-17/h3-8,10,12-13,16,19,23H,9,11,14-15H2,1-2H3,(H,33,36)(H,30,31,32)/t19-,23-/m1/s1
InChIKeyQXVLADQSKJNARQ-AUSIDOKSSA-N
MW506.56 g/mol
LogP4.07
Rot. Bonds8

About 3,5-difluoro-N-[(1S)-2-methoxy-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-methoxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide (PubChem CID 127053799) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 3,5-difluoro-N-[(1S)-2-methoxy-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-methoxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide
PubChem CID127053799
Molecular FormulaC27H28F2N6O2
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name3,5-difluoro-N-[(1S)-2-methoxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide
SMILESCOC[C@@H](NC(=O)c1cc(F)c(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)c(F)c1)c1ccccc1
InChIInChI=1S/C27H28F2N6O2/c1-34(19-9-11-35(14-19)26-20-8-10-30-25(20)31-16-32-26)24-21(28)12-18(13-22(24)29)27(36)33-23(15-37-2)17-6-4-3-5-7-17/h3-8,10,12-13,16,19,23H,9,11,14-15H2,1-2H3,(H,33,36)(H,30,31,32)/t19-,23-/m1/s1
InChIKeyQXVLADQSKJNARQ-AUSIDOKSSA-N
XLogP4.07
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,5-difluoro-N-[(1S)-2-methoxy-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-methoxy-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-methoxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide (CID 127053799) is 3,5-difluoro-N-[(1S)-2-methoxy-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-methoxy-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-methoxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide is COC[C@@H](NC(=O)c1cc(F)c(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)c(F)c1)c1ccccc1.
What is the InChIKey of 3,5-difluoro-N-[(1S)-2-methoxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide?
The InChIKey is QXVLADQSKJNARQ-AUSIDOKSSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c1-34(19-9-11-35(14-19)26-20-8-10-30-25(20)31-16-32-26)24-21(28)12-18(13-22(24)29)27(36)33-23(15-37-2)17-6-4-3-5-7-17/h3-8,10,12-13,16,19,23H,9,11,14-15H2,1-2H3,(H,33,36)(H,30,31,32)/t19-,23-/m1/s1.
What are the key properties of 3,5-difluoro-N-[(1S)-2-methoxy-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-methoxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide has a molecular weight of 506.56 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[(1S)-2-methoxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide is sourced from PubChem (CID 127053799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).