4-[[6-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide

C22H19F2N5O2 — CID 155516843

IUPAC4-[[6-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
SMILESC[C@H](O)CNC(=O)c1cnccc1Nc1cc(-c2ccc(F)cc2F)nc2[nH]ccc12
InChIInChI=1S/C22H19F2N5O2/c1-12(30)10-27-22(31)16-11-25-6-5-18(16)28-20-9-19(29-21-15(20)4-7-26-21)14-3-2-13(23)8-17(14)24/h2-9,11-12,30H,10H2,1H3,(H,27,31)(H2,25,26,28,29)/t12-/m0/s1
InChIKeyASWDQBUFMSYJKG-LBPRGKRZSA-N
MW423.42 g/mol
LogP3.76
Rot. Bonds6

About 4-[[6-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide

4-[[6-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide (PubChem CID 155516843) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 4-[[6-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[6-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
PubChem CID155516843
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name4-[[6-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
SMILESC[C@H](O)CNC(=O)c1cnccc1Nc1cc(-c2ccc(F)cc2F)nc2[nH]ccc12
InChIInChI=1S/C22H19F2N5O2/c1-12(30)10-27-22(31)16-11-25-6-5-18(16)28-20-9-19(29-21-15(20)4-7-26-21)14-3-2-13(23)8-17(14)24/h2-9,11-12,30H,10H2,1H3,(H,27,31)(H2,25,26,28,29)/t12-/m0/s1
InChIKeyASWDQBUFMSYJKG-LBPRGKRZSA-N
XLogP3.76
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[6-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide (CID 155516843) is 4-[[6-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[6-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[6-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide is C[C@H](O)CNC(=O)c1cnccc1Nc1cc(-c2ccc(F)cc2F)nc2[nH]ccc12.
What is the InChIKey of 4-[[6-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
The InChIKey is ASWDQBUFMSYJKG-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c1-12(30)10-27-22(31)16-11-25-6-5-18(16)28-20-9-19(29-21-15(20)4-7-26-21)14-3-2-13(23)8-17(14)24/h2-9,11-12,30H,10H2,1H3,(H,27,31)(H2,25,26,28,29)/t12-/m0/s1.
What are the key properties of 4-[[6-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
4-[[6-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide has a molecular weight of 423.42 g/mol, XLogP of 3.76, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide is sourced from PubChem (CID 155516843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).