N-[2-[3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3,5-dimethoxybenzamide

C29H32F4N4O6 — CID 122502770

IUPACN-[2-[3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)N(C)CC3(C)N)C(F)(F)F)cc(OC)c1OCCO
InChIInChI=1S/C29H32F4N4O6/c1-27(34)15-37(2)24-19(27)13-22(36-23(24)16-5-7-18(30)8-6-16)28(40,29(31,32)33)14-35-26(39)17-11-20(41-3)25(43-10-9-38)21(12-17)42-4/h5-8,11-13,38,40H,9-10,14-15,34H2,1-4H3,(H,35,39)
InChIKeyHZYRFKSTXFDMFQ-UHFFFAOYSA-N
MW608.59 g/mol
LogP3.08
Rot. Bonds10

About N-[2-[3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3,5-dimethoxybenzamide

N-[2-[3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3,5-dimethoxybenzamide (PubChem CID 122502770) has the molecular formula C29H32F4N4O6 and a molecular weight of 608.59 g/mol. Its IUPAC name is N-[2-[3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3,5-dimethoxybenzamide
PubChem CID122502770
Molecular FormulaC29H32F4N4O6
Molecular Weight608.59 g/mol
Exact Mass608.23
IUPAC NameN-[2-[3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)N(C)CC3(C)N)C(F)(F)F)cc(OC)c1OCCO
InChIInChI=1S/C29H32F4N4O6/c1-27(34)15-37(2)24-19(27)13-22(36-23(24)16-5-7-18(30)8-6-16)28(40,29(31,32)33)14-35-26(39)17-11-20(41-3)25(43-10-9-38)21(12-17)42-4/h5-8,11-13,38,40H,9-10,14-15,34H2,1-4H3,(H,35,39)
InChIKeyHZYRFKSTXFDMFQ-UHFFFAOYSA-N
XLogP3.08
TPSA139.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.59
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[2-[3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3,5-dimethoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3,5-dimethoxybenzamide?
The IUPAC name of N-[2-[3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3,5-dimethoxybenzamide (CID 122502770) is N-[2-[3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[2-[3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3,5-dimethoxybenzamide?
The canonical SMILES for N-[2-[3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3,5-dimethoxybenzamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)N(C)CC3(C)N)C(F)(F)F)cc(OC)c1OCCO.
What is the InChIKey of N-[2-[3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3,5-dimethoxybenzamide?
The InChIKey is HZYRFKSTXFDMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N4O6/c1-27(34)15-37(2)24-19(27)13-22(36-23(24)16-5-7-18(30)8-6-16)28(40,29(31,32)33)14-35-26(39)17-11-20(41-3)25(43-10-9-38)21(12-17)42-4/h5-8,11-13,38,40H,9-10,14-15,34H2,1-4H3,(H,35,39).
What are the key properties of N-[2-[3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3,5-dimethoxybenzamide?
N-[2-[3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3,5-dimethoxybenzamide has a molecular weight of 608.59 g/mol, XLogP of 3.08, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3,5-dimethoxybenzamide is sourced from PubChem (CID 122502770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).