N-[(2S,3S)-5,6-difluoro-3-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide

C23H18F2N4O3 — CID 164603408

IUPACN-[(2S,3S)-5,6-difluoro-3-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
SMILESC[C@@H]1Oc2ccc(F)c(F)c2C(NC(=O)c2ccc(-c3ccnc4[nH]ccc34)nc2)[C@@H]1O
InChIInChI=1S/C23H18F2N4O3/c1-11-21(30)20(18-17(32-11)5-3-15(24)19(18)25)29-23(31)12-2-4-16(28-10-12)13-6-8-26-22-14(13)7-9-27-22/h2-11,20-21,30H,1H3,(H,26,27)(H,29,31)/t11-,20?,21+/m0/s1
InChIKeyWLRNUZTYKBQSHZ-VQODRBOWSA-N
MW436.42 g/mol
LogP3.52
Rot. Bonds3

About N-[(2S,3S)-5,6-difluoro-3-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide

N-[(2S,3S)-5,6-difluoro-3-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide (PubChem CID 164603408) has the molecular formula C23H18F2N4O3 and a molecular weight of 436.42 g/mol. Its IUPAC name is N-[(2S,3S)-5,6-difluoro-3-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-5,6-difluoro-3-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
PubChem CID164603408
Molecular FormulaC23H18F2N4O3
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC NameN-[(2S,3S)-5,6-difluoro-3-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
SMILESC[C@@H]1Oc2ccc(F)c(F)c2C(NC(=O)c2ccc(-c3ccnc4[nH]ccc34)nc2)[C@@H]1O
InChIInChI=1S/C23H18F2N4O3/c1-11-21(30)20(18-17(32-11)5-3-15(24)19(18)25)29-23(31)12-2-4-16(28-10-12)13-6-8-26-22-14(13)7-9-27-22/h2-11,20-21,30H,1H3,(H,26,27)(H,29,31)/t11-,20?,21+/m0/s1
InChIKeyWLRNUZTYKBQSHZ-VQODRBOWSA-N
XLogP3.52
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,3R,4R)-5,6-difluoro-3-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
CID 164603580
N-[(2R,4S)-5,6-difluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
CID 164603443
N-[(1S,3S)-7-fluoro-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
CID 164603273
N-(7-fluoro-2,3-dihydro-1H-inden-1-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
CID 164603267
N-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
CID 164603457
6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
CID 164603219
N-[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
CID 171443168
N-[(1R,2R)-7-fluoro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]-6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
CID 164603533
[4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
CID 171673921
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzoic acid
CID 69192349
(2S)-N-cyclopropyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]propanamide;molecular hydrogen
CID 158568909
4-(6-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 11999615

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-5,6-difluoro-3-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide?
The IUPAC name of N-[(2S,3S)-5,6-difluoro-3-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide (CID 164603408) is N-[(2S,3S)-5,6-difluoro-3-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S,3S)-5,6-difluoro-3-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[(2S,3S)-5,6-difluoro-3-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide is C[C@@H]1Oc2ccc(F)c(F)c2C(NC(=O)c2ccc(-c3ccnc4[nH]ccc34)nc2)[C@@H]1O.
What is the InChIKey of N-[(2S,3S)-5,6-difluoro-3-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide?
The InChIKey is WLRNUZTYKBQSHZ-VQODRBOWSA-N. The full InChI is InChI=1S/C23H18F2N4O3/c1-11-21(30)20(18-17(32-11)5-3-15(24)19(18)25)29-23(31)12-2-4-16(28-10-12)13-6-8-26-22-14(13)7-9-27-22/h2-11,20-21,30H,1H3,(H,26,27)(H,29,31)/t11-,20?,21+/m0/s1.
What are the key properties of N-[(2S,3S)-5,6-difluoro-3-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide?
N-[(2S,3S)-5,6-difluoro-3-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide has a molecular weight of 436.42 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-5,6-difluoro-3-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 164603408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).