4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoic acid

C28H27F2N5O3 — CID 177300788

IUPAC4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(F)c1C1=CCN([C@@H](C)c2cc3c(-n4cc(F)c(N)cc4=O)ccnc3n2C)CC1
InChIInChI=1S/C28H27F2N5O3/c1-15-10-18(28(37)38)11-20(29)26(15)17-5-8-34(9-6-17)16(2)24-12-19-23(4-7-32-27(19)33(24)3)35-14-21(30)22(31)13-25(35)36/h4-5,7,10-14,16H,6,8-9,31H2,1-3H3,(H,37,38)/t16-/m0/s1
InChIKeyKXJOVVDXCXJMEV-INIZCTEOSA-N
MW519.55 g/mol
LogP4.44
Rot. Bonds5

About 4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoic acid

4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoic acid (PubChem CID 177300788) has the molecular formula C28H27F2N5O3 and a molecular weight of 519.55 g/mol. Its IUPAC name is 4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoic acid.

Molecular Properties

Compound Name4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoic acid
PubChem CID177300788
Molecular FormulaC28H27F2N5O3
Molecular Weight519.55 g/mol
Exact Mass519.21
IUPAC Name4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(F)c1C1=CCN([C@@H](C)c2cc3c(-n4cc(F)c(N)cc4=O)ccnc3n2C)CC1
InChIInChI=1S/C28H27F2N5O3/c1-15-10-18(28(37)38)11-20(29)26(15)17-5-8-34(9-6-17)16(2)24-12-19-23(4-7-32-27(19)33(24)3)35-14-21(30)22(31)13-25(35)36/h4-5,7,10-14,16H,6,8-9,31H2,1-3H3,(H,37,38)/t16-/m0/s1
InChIKeyKXJOVVDXCXJMEV-INIZCTEOSA-N
XLogP4.44
TPSA106.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoic acid?
The IUPAC name of 4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoic acid (CID 177300788) is 4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoic acid.
What is the SMILES notation for 4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoic acid?
The canonical SMILES for 4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(F)c1C1=CCN([C@@H](C)c2cc3c(-n4cc(F)c(N)cc4=O)ccnc3n2C)CC1.
What is the InChIKey of 4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoic acid?
The InChIKey is KXJOVVDXCXJMEV-INIZCTEOSA-N. The full InChI is InChI=1S/C28H27F2N5O3/c1-15-10-18(28(37)38)11-20(29)26(15)17-5-8-34(9-6-17)16(2)24-12-19-23(4-7-32-27(19)33(24)3)35-14-21(30)22(31)13-25(35)36/h4-5,7,10-14,16H,6,8-9,31H2,1-3H3,(H,37,38)/t16-/m0/s1.
What are the key properties of 4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoic acid?
4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoic acid has a molecular weight of 519.55 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1S)-1-[4-(4-amino-5-fluoro-2-oxo-1-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoic acid is sourced from PubChem (CID 177300788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).