N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide

C29H30F4N4O5 — CID 122502768

IUPACN-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide
SMILESCC1(N)CNc2c1cc(C(O)(CNC(=O)c1ccc(OC3CC3)c(OCCO)c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C29H30F4N4O5/c1-27(34)14-35-25-20(27)13-23(37-24(25)16-2-5-18(30)6-3-16)28(40,29(31,32)33)15-36-26(39)17-4-9-21(42-19-7-8-19)22(12-17)41-11-10-38/h2-6,9,12-13,19,35,38,40H,7-8,10-11,14-15,34H2,1H3,(H,36,39)
InChIKeyBKSIEFHPZMOWCQ-UHFFFAOYSA-N
MW590.57 g/mol
LogP3.58
Rot. Bonds10

About N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide

N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide (PubChem CID 122502768) has the molecular formula C29H30F4N4O5 and a molecular weight of 590.57 g/mol. Its IUPAC name is N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide.

Molecular Properties

Compound NameN-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide
PubChem CID122502768
Molecular FormulaC29H30F4N4O5
Molecular Weight590.57 g/mol
Exact Mass590.22
IUPAC NameN-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide
SMILESCC1(N)CNc2c1cc(C(O)(CNC(=O)c1ccc(OC3CC3)c(OCCO)c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C29H30F4N4O5/c1-27(34)14-35-25-20(27)13-23(37-24(25)16-2-5-18(30)6-3-16)28(40,29(31,32)33)15-36-26(39)17-4-9-21(42-19-7-8-19)22(12-17)41-11-10-38/h2-6,9,12-13,19,35,38,40H,7-8,10-11,14-15,34H2,1H3,(H,36,39)
InChIKeyBKSIEFHPZMOWCQ-UHFFFAOYSA-N
XLogP3.58
TPSA138.96 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.57
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide?
The IUPAC name of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide (CID 122502768) is N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide.
What is the SMILES notation for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide?
The canonical SMILES for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide is CC1(N)CNc2c1cc(C(O)(CNC(=O)c1ccc(OC3CC3)c(OCCO)c1)C(F)(F)F)nc2-c1ccc(F)cc1.
What is the InChIKey of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide?
The InChIKey is BKSIEFHPZMOWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N4O5/c1-27(34)14-35-25-20(27)13-23(37-24(25)16-2-5-18(30)6-3-16)28(40,29(31,32)33)15-36-26(39)17-4-9-21(42-19-7-8-19)22(12-17)41-11-10-38/h2-6,9,12-13,19,35,38,40H,7-8,10-11,14-15,34H2,1H3,(H,36,39).
What are the key properties of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide?
N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide has a molecular weight of 590.57 g/mol, XLogP of 3.58, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 122502768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).