(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-N,N,3-trimethylbutanamide

C27H33FN4O2 — CID 90419927

IUPAC(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-N,N,3-trimethylbutanamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N[C@@H](C(=O)N(C)C)C(C)C)CC3)cc12
InChIInChI=1S/C27H33FN4O2/c1-16(2)25(27(33)32(3)4)30-19-9-6-17(7-10-19)23-15-22-20(12-13-29-26(22)31-23)21-14-18(28)8-11-24(21)34-5/h6,8,11-16,19,25,30H,7,9-10H2,1-5H3,(H,29,31)/t19?,25-/m1/s1
InChIKeyQFUHUMIJINMKCM-OPEAARRCSA-N
MW464.59 g/mol
LogP5.02
Rot. Bonds7

About (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-N,N,3-trimethylbutanamide

(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-N,N,3-trimethylbutanamide (PubChem CID 90419927) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-N,N,3-trimethylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-N,N,3-trimethylbutanamide
PubChem CID90419927
Molecular FormulaC27H33FN4O2
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC Name(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-N,N,3-trimethylbutanamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N[C@@H](C(=O)N(C)C)C(C)C)CC3)cc12
InChIInChI=1S/C27H33FN4O2/c1-16(2)25(27(33)32(3)4)30-19-9-6-17(7-10-19)23-15-22-20(12-13-29-26(22)31-23)21-14-18(28)8-11-24(21)34-5/h6,8,11-16,19,25,30H,7,9-10H2,1-5H3,(H,29,31)/t19?,25-/m1/s1
InChIKeyQFUHUMIJINMKCM-OPEAARRCSA-N
XLogP5.02
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-N,N,3-trimethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-N,N,3-trimethylbutanamide?
The IUPAC name of (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-N,N,3-trimethylbutanamide (CID 90419927) is (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-N,N,3-trimethylbutanamide.
What is the SMILES notation for (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-N,N,3-trimethylbutanamide?
The canonical SMILES for (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-N,N,3-trimethylbutanamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N[C@@H](C(=O)N(C)C)C(C)C)CC3)cc12.
What is the InChIKey of (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-N,N,3-trimethylbutanamide?
The InChIKey is QFUHUMIJINMKCM-OPEAARRCSA-N. The full InChI is InChI=1S/C27H33FN4O2/c1-16(2)25(27(33)32(3)4)30-19-9-6-17(7-10-19)23-15-22-20(12-13-29-26(22)31-23)21-14-18(28)8-11-24(21)34-5/h6,8,11-16,19,25,30H,7,9-10H2,1-5H3,(H,29,31)/t19?,25-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-N,N,3-trimethylbutanamide?
(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-N,N,3-trimethylbutanamide has a molecular weight of 464.59 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-N,N,3-trimethylbutanamide is sourced from PubChem (CID 90419927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).