[5-fluoro-4-[[(1R,4S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone

C27H23F2N3O4 — CID 164830495

IUPAC[5-fluoro-4-[[(1R,4S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone
SMILESCc1cc(Oc2ccccc2F)ccc1C(=O)c1c[nH]c2ncc(F)c(N[C@@]34CO[C@H](CO)C3C4)c12
InChIInChI=1S/C27H23F2N3O4/c1-14-8-15(36-21-5-3-2-4-19(21)28)6-7-16(14)25(34)17-10-30-26-23(17)24(20(29)11-31-26)32-27-9-18(27)22(12-33)35-13-27/h2-8,10-11,18,22,33H,9,12-13H2,1H3,(H2,30,31,32)/t18?,22-,27+/m1/s1
InChIKeyXKXZBERSEZUITB-SSHKLNTLSA-N
MW491.49 g/mol
LogP4.73
Rot. Bonds7

About [5-fluoro-4-[[(1R,4S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone

[5-fluoro-4-[[(1R,4S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone (PubChem CID 164830495) has the molecular formula C27H23F2N3O4 and a molecular weight of 491.49 g/mol. Its IUPAC name is [5-fluoro-4-[[(1R,4S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone.

Molecular Properties

Compound Name[5-fluoro-4-[[(1R,4S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone
PubChem CID164830495
Molecular FormulaC27H23F2N3O4
Molecular Weight491.49 g/mol
Exact Mass491.17
IUPAC Name[5-fluoro-4-[[(1R,4S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone
SMILESCc1cc(Oc2ccccc2F)ccc1C(=O)c1c[nH]c2ncc(F)c(N[C@@]34CO[C@H](CO)C3C4)c12
InChIInChI=1S/C27H23F2N3O4/c1-14-8-15(36-21-5-3-2-4-19(21)28)6-7-16(14)25(34)17-10-30-26-23(17)24(20(29)11-31-26)32-27-9-18(27)22(12-33)35-13-27/h2-8,10-11,18,22,33H,9,12-13H2,1H3,(H2,30,31,32)/t18?,22-,27+/m1/s1
InChIKeyXKXZBERSEZUITB-SSHKLNTLSA-N
XLogP4.73
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [5-fluoro-4-[[(1R,4S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone with MolForge

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Related Compounds

[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone
CID 164830414
(4-amino-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-(2-fluorophenoxy)-2-methylphenyl]methanone
CID 155366992
[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-methyl-4-phenoxyphenyl)methanone
CID 164830543
[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(3-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[2-chloro-4-(3-methylphenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl]-(4-phenoxyphenyl)methanone;[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(4-phenoxyphenyl)methanone
CID 167631086
3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-4-[[(3R,6S)-6-[(sulfamoylamino)methyl]oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine
CID 164830447
[5-chloro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone
CID 164830434
2-[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-5-phenoxybenzonitrile
CID 164830555
(2-fluoro-4-pyridin-2-yloxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 164830469
[2-fluoro-4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 164830545
[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 164830531
N-[[(2S,5R)-5-[[3-[4-(2,6-difluorophenoxy)-2-fluorobenzoyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxan-2-yl]methyl]propane-2-sulfonamide
CID 170538607
(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 164830363

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-4-[[(1R,4S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone?
The IUPAC name of [5-fluoro-4-[[(1R,4S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone (CID 164830495) is [5-fluoro-4-[[(1R,4S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone.
What is the SMILES notation for [5-fluoro-4-[[(1R,4S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone?
The canonical SMILES for [5-fluoro-4-[[(1R,4S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone is Cc1cc(Oc2ccccc2F)ccc1C(=O)c1c[nH]c2ncc(F)c(N[C@@]34CO[C@H](CO)C3C4)c12.
What is the InChIKey of [5-fluoro-4-[[(1R,4S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone?
The InChIKey is XKXZBERSEZUITB-SSHKLNTLSA-N. The full InChI is InChI=1S/C27H23F2N3O4/c1-14-8-15(36-21-5-3-2-4-19(21)28)6-7-16(14)25(34)17-10-30-26-23(17)24(20(29)11-31-26)32-27-9-18(27)22(12-33)35-13-27/h2-8,10-11,18,22,33H,9,12-13H2,1H3,(H2,30,31,32)/t18?,22-,27+/m1/s1.
What are the key properties of [5-fluoro-4-[[(1R,4S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone?
[5-fluoro-4-[[(1R,4S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone has a molecular weight of 491.49 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-4-[[(1R,4S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone is sourced from PubChem (CID 164830495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).