(2S)-1-[3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide

C27H28FN5O4 — CID 90419579

IUPAC(2S)-1-[3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)CC(=O)N4CCC[C@H]4C(N)=O)CC3)cc12
InChIInChI=1S/C27H28FN5O4/c1-37-23-5-4-17(28)13-19(23)18-6-9-30-27-20(18)14-21(31-27)16-7-11-32(12-8-16)24(34)15-25(35)33-10-2-3-22(33)26(29)36/h4-7,9,13-14,22H,2-3,8,10-12,15H2,1H3,(H2,29,36)(H,30,31)/t22-/m0/s1
InChIKeyAFVIUPSUKCORKL-QFIPXVFZSA-N
MW505.55 g/mol
LogP2.86
Rot. Bonds6

About (2S)-1-[3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide

(2S)-1-[3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide (PubChem CID 90419579) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is (2S)-1-[3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide
PubChem CID90419579
Molecular FormulaC27H28FN5O4
Molecular Weight505.55 g/mol
Exact Mass505.21
IUPAC Name(2S)-1-[3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)CC(=O)N4CCC[C@H]4C(N)=O)CC3)cc12
InChIInChI=1S/C27H28FN5O4/c1-37-23-5-4-17(28)13-19(23)18-6-9-30-27-20(18)14-21(31-27)16-7-11-32(12-8-16)24(34)15-25(35)33-10-2-3-22(33)26(29)36/h4-7,9,13-14,22H,2-3,8,10-12,15H2,1H3,(H2,29,36)(H,30,31)/t22-/m0/s1
InChIKeyAFVIUPSUKCORKL-QFIPXVFZSA-N
XLogP2.86
TPSA121.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide (CID 90419579) is (2S)-1-[3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)CC(=O)N4CCC[C@H]4C(N)=O)CC3)cc12.
What is the InChIKey of (2S)-1-[3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is AFVIUPSUKCORKL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-37-23-5-4-17(28)13-19(23)18-6-9-30-27-20(18)14-21(31-27)16-7-11-32(12-8-16)24(34)15-25(35)33-10-2-3-22(33)26(29)36/h4-7,9,13-14,22H,2-3,8,10-12,15H2,1H3,(H2,29,36)(H,30,31)/t22-/m0/s1.
What are the key properties of (2S)-1-[3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 505.55 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90419579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).