N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide

C29H31F4N3O6 — CID 122502893

IUPACN-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)cc(OC)c1CCCO
InChIInChI=1S/C29H31F4N3O6/c1-27(34)15-42-25-20(27)13-23(36-24(25)16-6-8-18(30)9-7-16)28(39,29(31,32)33)14-35-26(38)17-11-21(40-2)19(5-4-10-37)22(12-17)41-3/h6-9,11-13,37,39H,4-5,10,14-15,34H2,1-3H3,(H,35,38)/t27-,28-/m1/s1
InChIKeyRKXTYCMZYJVGIZ-VSGBNLITSA-N
MW593.57 g/mol
LogP3.58
Rot. Bonds10

About N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide

N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide (PubChem CID 122502893) has the molecular formula C29H31F4N3O6 and a molecular weight of 593.57 g/mol. Its IUPAC name is N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide
PubChem CID122502893
Molecular FormulaC29H31F4N3O6
Molecular Weight593.57 g/mol
Exact Mass593.21
IUPAC NameN-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)cc(OC)c1CCCO
InChIInChI=1S/C29H31F4N3O6/c1-27(34)15-42-25-20(27)13-23(36-24(25)16-6-8-18(30)9-7-16)28(39,29(31,32)33)14-35-26(38)17-11-21(40-2)19(5-4-10-37)22(12-17)41-3/h6-9,11-13,37,39H,4-5,10,14-15,34H2,1-3H3,(H,35,38)/t27-,28-/m1/s1
InChIKeyRKXTYCMZYJVGIZ-VSGBNLITSA-N
XLogP3.58
TPSA136.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.57
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide?
The IUPAC name of N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide (CID 122502893) is N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide is COc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)cc(OC)c1CCCO.
What is the InChIKey of N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide?
The InChIKey is RKXTYCMZYJVGIZ-VSGBNLITSA-N. The full InChI is InChI=1S/C29H31F4N3O6/c1-27(34)15-42-25-20(27)13-23(36-24(25)16-6-8-18(30)9-7-16)28(39,29(31,32)33)14-35-26(38)17-11-21(40-2)19(5-4-10-37)22(12-17)41-3/h6-9,11-13,37,39H,4-5,10,14-15,34H2,1-3H3,(H,35,38)/t27-,28-/m1/s1.
What are the key properties of N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide?
N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide has a molecular weight of 593.57 g/mol, XLogP of 3.58, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxypropyl)-3,5-dimethoxybenzamide is sourced from PubChem (CID 122502893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).