N-[4-[1,1,1,3,3,3-hexafluoro-2-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]phenyl]-2-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyridine-3-carboxamide

C28H26F6N6O2 — CID 87758923

IUPACN-[4-[1,1,1,3,3,3-hexafluoro-2-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]phenyl]-2-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyridine-3-carboxamide
SMILESCN(c1ncccc1C(=O)Nc1ccc(C(OC[C@@H]2CCCN2)(C(F)(F)F)C(F)(F)F)cc1)c1ccnc2[nH]ccc12
InChIInChI=1S/C28H26F6N6O2/c1-40(22-11-15-37-23-20(22)10-14-36-23)24-21(5-3-13-38-24)25(41)39-18-8-6-17(7-9-18)26(27(29,30)31,28(32,33)34)42-16-19-4-2-12-35-19/h3,5-11,13-15,19,35H,2,4,12,16H2,1H3,(H,36,37)(H,39,41)/t19-/m0/s1
InChIKeyZTOXADGAJSRGSB-IBGZPJMESA-N
MW592.54 g/mol
LogP6.07
Rot. Bonds8

About N-[4-[1,1,1,3,3,3-hexafluoro-2-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]phenyl]-2-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyridine-3-carboxamide

N-[4-[1,1,1,3,3,3-hexafluoro-2-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]phenyl]-2-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyridine-3-carboxamide (PubChem CID 87758923) has the molecular formula C28H26F6N6O2 and a molecular weight of 592.54 g/mol. Its IUPAC name is N-[4-[1,1,1,3,3,3-hexafluoro-2-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]phenyl]-2-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1,1,1,3,3,3-hexafluoro-2-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]phenyl]-2-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyridine-3-carboxamide
PubChem CID87758923
Molecular FormulaC28H26F6N6O2
Molecular Weight592.54 g/mol
Exact Mass592.20
IUPAC NameN-[4-[1,1,1,3,3,3-hexafluoro-2-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]phenyl]-2-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyridine-3-carboxamide
SMILESCN(c1ncccc1C(=O)Nc1ccc(C(OC[C@@H]2CCCN2)(C(F)(F)F)C(F)(F)F)cc1)c1ccnc2[nH]ccc12
InChIInChI=1S/C28H26F6N6O2/c1-40(22-11-15-37-23-20(22)10-14-36-23)24-21(5-3-13-38-24)25(41)39-18-8-6-17(7-9-18)26(27(29,30)31,28(32,33)34)42-16-19-4-2-12-35-19/h3,5-11,13-15,19,35H,2,4,12,16H2,1H3,(H,36,37)(H,39,41)/t19-/m0/s1
InChIKeyZTOXADGAJSRGSB-IBGZPJMESA-N
XLogP6.07
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.54
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[1,1,1,3,3,3-hexafluoro-2-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]phenyl]-2-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1,1,1,3,3,3-hexafluoro-2-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]phenyl]-2-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyridine-3-carboxamide?
The IUPAC name of N-[4-[1,1,1,3,3,3-hexafluoro-2-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]phenyl]-2-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyridine-3-carboxamide (CID 87758923) is N-[4-[1,1,1,3,3,3-hexafluoro-2-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]phenyl]-2-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[1,1,1,3,3,3-hexafluoro-2-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]phenyl]-2-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[1,1,1,3,3,3-hexafluoro-2-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]phenyl]-2-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyridine-3-carboxamide is CN(c1ncccc1C(=O)Nc1ccc(C(OC[C@@H]2CCCN2)(C(F)(F)F)C(F)(F)F)cc1)c1ccnc2[nH]ccc12.
What is the InChIKey of N-[4-[1,1,1,3,3,3-hexafluoro-2-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]phenyl]-2-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyridine-3-carboxamide?
The InChIKey is ZTOXADGAJSRGSB-IBGZPJMESA-N. The full InChI is InChI=1S/C28H26F6N6O2/c1-40(22-11-15-37-23-20(22)10-14-36-23)24-21(5-3-13-38-24)25(41)39-18-8-6-17(7-9-18)26(27(29,30)31,28(32,33)34)42-16-19-4-2-12-35-19/h3,5-11,13-15,19,35H,2,4,12,16H2,1H3,(H,36,37)(H,39,41)/t19-/m0/s1.
What are the key properties of N-[4-[1,1,1,3,3,3-hexafluoro-2-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]phenyl]-2-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyridine-3-carboxamide?
N-[4-[1,1,1,3,3,3-hexafluoro-2-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]phenyl]-2-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyridine-3-carboxamide has a molecular weight of 592.54 g/mol, XLogP of 6.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1,1,1,3,3,3-hexafluoro-2-[[(2S)-pyrrolidin-2-yl]methoxy]propan-2-yl]phenyl]-2-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 87758923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).