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

C23H18F2N4O2 — CID 171443168

IUPACN-[(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
SMILESCc1c[nH]c2nccc(-c3ccc(C(=O)N[C@H]4CCOc5cc(F)cc(F)c54)cn3)c12
InChIInChI=1S/C23H18F2N4O2/c1-12-10-28-22-20(12)15(4-6-26-22)17-3-2-13(11-27-17)23(30)29-18-5-7-31-19-9-14(24)8-16(25)21(18)19/h2-4,6,8-11,18H,5,7H2,1H3,(H,26,28)(H,29,30)/t18-/m0/s1
InChIKeyAKPXNWMZTLMSFL-SFHVURJKSA-N
MW420.42 g/mol
LogP4.47
Rot. Bonds3

About 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

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 (PubChem CID 171443168) has the molecular formula C23H18F2N4O2 and a molecular weight of 420.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID171443168
Molecular FormulaC23H18F2N4O2
Molecular Weight420.42 g/mol
Exact Mass420.14
IUPAC NameN-[(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
SMILESCc1c[nH]c2nccc(-c3ccc(C(=O)N[C@H]4CCOc5cc(F)cc(F)c54)cn3)c12
InChIInChI=1S/C23H18F2N4O2/c1-12-10-28-22-20(12)15(4-6-26-22)17-3-2-13(11-27-17)23(30)29-18-5-7-31-19-9-14(24)8-16(25)21(18)19/h2-4,6,8-11,18H,5,7H2,1H3,(H,26,28)(H,29,30)/t18-/m0/s1
InChIKeyAKPXNWMZTLMSFL-SFHVURJKSA-N
XLogP4.47
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c[nH]c2nccc(-c3ccc(C(=O)N[C@H]4CCOc5cc(F)cc(F)c54)cn3)c12.
What is the InChIKey of 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?
The InChIKey is AKPXNWMZTLMSFL-SFHVURJKSA-N. The full InChI is InChI=1S/C23H18F2N4O2/c1-12-10-28-22-20(12)15(4-6-26-22)17-3-2-13(11-27-17)23(30)29-18-5-7-31-19-9-14(24)8-16(25)21(18)19/h2-4,6,8-11,18H,5,7H2,1H3,(H,26,28)(H,29,30)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 420.42 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171443168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).