(2S)-1-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N,N-dimethylpyrrolidine-2-carboxamide

C27H30F2N4O2 — CID 90419671

IUPAC(2S)-1-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCC(N4CCC[C@H]4C(=O)N(C)C)CC3)cc12
InChIInChI=1S/C27H30F2N4O2/c1-32(2)27(34)23-5-4-12-33(23)18-9-6-16(7-10-18)22-14-20-25(21(29)15-30-26(20)31-22)19-13-17(28)8-11-24(19)35-3/h6,8,11,13-15,18,23H,4-5,7,9-10,12H2,1-3H3,(H,30,31)/t18?,23-/m0/s1
InChIKeyODWMMHSGCLNECF-IMMUGOHXSA-N
MW480.56 g/mol
LogP5.01
Rot. Bonds5

About (2S)-1-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N,N-dimethylpyrrolidine-2-carboxamide

(2S)-1-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 90419671) has the molecular formula C27H30F2N4O2 and a molecular weight of 480.56 g/mol. Its IUPAC name is (2S)-1-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID90419671
Molecular FormulaC27H30F2N4O2
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name(2S)-1-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCC(N4CCC[C@H]4C(=O)N(C)C)CC3)cc12
InChIInChI=1S/C27H30F2N4O2/c1-32(2)27(34)23-5-4-12-33(23)18-9-6-16(7-10-18)22-14-20-25(21(29)15-30-26(20)31-22)19-13-17(28)8-11-24(19)35-3/h6,8,11,13-15,18,23H,4-5,7,9-10,12H2,1-3H3,(H,30,31)/t18?,23-/m0/s1
InChIKeyODWMMHSGCLNECF-IMMUGOHXSA-N
XLogP5.01
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 90419671) is (2S)-1-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCC(N4CCC[C@H]4C(=O)N(C)C)CC3)cc12.
What is the InChIKey of (2S)-1-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is ODWMMHSGCLNECF-IMMUGOHXSA-N. The full InChI is InChI=1S/C27H30F2N4O2/c1-32(2)27(34)23-5-4-12-33(23)18-9-6-16(7-10-18)22-14-20-25(21(29)15-30-26(20)31-22)19-13-17(28)8-11-24(19)35-3/h6,8,11,13-15,18,23H,4-5,7,9-10,12H2,1-3H3,(H,30,31)/t18?,23-/m0/s1.
What are the key properties of (2S)-1-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2S)-1-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 480.56 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 90419671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).