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

C24H26FN3O4 — CID 90419809

IUPACN-[(2S)-2,3-dihydroxypropyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)NC[C@H](O)CO)CC3)cc12
InChIInChI=1S/C24H26FN3O4/c1-32-22-7-6-16(25)10-19(22)18-8-9-26-23-20(18)11-21(28-23)14-2-4-15(5-3-14)24(31)27-12-17(30)13-29/h2,6-11,15,17,29-30H,3-5,12-13H2,1H3,(H,26,28)(H,27,31)/t15?,17-/m0/s1
InChIKeyRUEFAHXCTYCZOX-LWKPJOBUSA-N
MW439.49 g/mol
LogP3.03
Rot. Bonds7

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

N-[(2S)-2,3-dihydroxypropyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 90419809) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[(2S)-2,3-dihydroxypropyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2,3-dihydroxypropyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide
PubChem CID90419809
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC NameN-[(2S)-2,3-dihydroxypropyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)NC[C@H](O)CO)CC3)cc12
InChIInChI=1S/C24H26FN3O4/c1-32-22-7-6-16(25)10-19(22)18-8-9-26-23-20(18)11-21(28-23)14-2-4-15(5-3-14)24(31)27-12-17(30)13-29/h2,6-11,15,17,29-30H,3-5,12-13H2,1H3,(H,26,28)(H,27,31)/t15?,17-/m0/s1
InChIKeyRUEFAHXCTYCZOX-LWKPJOBUSA-N
XLogP3.03
TPSA107.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide (CID 90419809) is N-[(2S)-2,3-dihydroxypropyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[(2S)-2,3-dihydroxypropyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[(2S)-2,3-dihydroxypropyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)NC[C@H](O)CO)CC3)cc12.
What is the InChIKey of N-[(2S)-2,3-dihydroxypropyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide?
The InChIKey is RUEFAHXCTYCZOX-LWKPJOBUSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-32-22-7-6-16(25)10-19(22)18-8-9-26-23-20(18)11-21(28-23)14-2-4-15(5-3-14)24(31)27-12-17(30)13-29/h2,6-11,15,17,29-30H,3-5,12-13H2,1H3,(H,26,28)(H,27,31)/t15?,17-/m0/s1.
What are the key properties of N-[(2S)-2,3-dihydroxypropyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide?
N-[(2S)-2,3-dihydroxypropyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 3.03, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2,3-dihydroxypropyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 90419809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).