N-[2-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]ethyl]acetamide

C29H32F3N5O5 — CID 69161638

IUPACN-[2-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]ethyl]acetamide
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CCNC(C)=O)c1
InChIInChI=1S/C29H32F3N5O5/c1-17(38)33-8-11-35-10-7-23-26(18-12-21(41-2)15-22(13-18)42-3)34-37(28(40)27(23)35)25-14-19(36-9-6-20(39)16-36)4-5-24(25)29(30,31)32/h4-5,12-15,20,39H,6-11,16H2,1-3H3,(H,33,38)/t20-/m0/s1
InChIKeyDGJQJRRSKLGKHT-FQEVSTJZSA-N
MW587.60 g/mol
LogP3.01
Rot. Bonds8

About N-[2-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]ethyl]acetamide

N-[2-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]ethyl]acetamide (PubChem CID 69161638) has the molecular formula C29H32F3N5O5 and a molecular weight of 587.60 g/mol. Its IUPAC name is N-[2-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]ethyl]acetamide
PubChem CID69161638
Molecular FormulaC29H32F3N5O5
Molecular Weight587.60 g/mol
Exact Mass587.24
IUPAC NameN-[2-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]ethyl]acetamide
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CCNC(C)=O)c1
InChIInChI=1S/C29H32F3N5O5/c1-17(38)33-8-11-35-10-7-23-26(18-12-21(41-2)15-22(13-18)42-3)34-37(28(40)27(23)35)25-14-19(36-9-6-20(39)16-36)4-5-24(25)29(30,31)32/h4-5,12-15,20,39H,6-11,16H2,1-3H3,(H,33,38)/t20-/m0/s1
InChIKeyDGJQJRRSKLGKHT-FQEVSTJZSA-N
XLogP3.01
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.60
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]ethyl]acetamide (CID 69161638) is N-[2-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]ethyl]acetamide is COc1cc(OC)cc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CCNC(C)=O)c1.
What is the InChIKey of N-[2-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]ethyl]acetamide?
The InChIKey is DGJQJRRSKLGKHT-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H32F3N5O5/c1-17(38)33-8-11-35-10-7-23-26(18-12-21(41-2)15-22(13-18)42-3)34-37(28(40)27(23)35)25-14-19(36-9-6-20(39)16-36)4-5-24(25)29(30,31)32/h4-5,12-15,20,39H,6-11,16H2,1-3H3,(H,33,38)/t20-/m0/s1.
What are the key properties of N-[2-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]ethyl]acetamide?
N-[2-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]ethyl]acetamide has a molecular weight of 587.60 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 69161638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).