(1S,3S,5S)-2-[2-[[3-(4-ethylphenoxy)-5-fluorobenzoyl]amino]acetyl]-5-methyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C32H32FN5O4 — CID 170963207

IUPAC(1S,3S,5S)-2-[2-[[3-(4-ethylphenoxy)-5-fluorobenzoyl]amino]acetyl]-5-methyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCCc1ccc(Oc2cc(F)cc(C(=O)NCC(=O)N3[C@H]4C[C@@]4(C)C[C@H]3C(=O)NCc3cc4cnccc4[nH]3)c2)cc1
InChIInChI=1S/C32H32FN5O4/c1-3-19-4-6-24(7-5-19)42-25-12-20(10-22(33)13-25)30(40)36-18-29(39)38-27(14-32(2)15-28(32)38)31(41)35-17-23-11-21-16-34-9-8-26(21)37-23/h4-13,16,27-28,37H,3,14-15,17-18H2,1-2H3,(H,35,41)(H,36,40)/t27-,28-,32+/m0/s1
InChIKeyXTEKUYKIHYCBGL-ALKXEMMNSA-N
MW569.64 g/mol
LogP4.48
Rot. Bonds9

About (1S,3S,5S)-2-[2-[[3-(4-ethylphenoxy)-5-fluorobenzoyl]amino]acetyl]-5-methyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5S)-2-[2-[[3-(4-ethylphenoxy)-5-fluorobenzoyl]amino]acetyl]-5-methyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 170963207) has the molecular formula C32H32FN5O4 and a molecular weight of 569.64 g/mol. Its IUPAC name is (1S,3S,5S)-2-[2-[[3-(4-ethylphenoxy)-5-fluorobenzoyl]amino]acetyl]-5-methyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-2-[2-[[3-(4-ethylphenoxy)-5-fluorobenzoyl]amino]acetyl]-5-methyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID170963207
Molecular FormulaC32H32FN5O4
Molecular Weight569.64 g/mol
Exact Mass569.24
IUPAC Name(1S,3S,5S)-2-[2-[[3-(4-ethylphenoxy)-5-fluorobenzoyl]amino]acetyl]-5-methyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCCc1ccc(Oc2cc(F)cc(C(=O)NCC(=O)N3[C@H]4C[C@@]4(C)C[C@H]3C(=O)NCc3cc4cnccc4[nH]3)c2)cc1
InChIInChI=1S/C32H32FN5O4/c1-3-19-4-6-24(7-5-19)42-25-12-20(10-22(33)13-25)30(40)36-18-29(39)38-27(14-32(2)15-28(32)38)31(41)35-17-23-11-21-16-34-9-8-26(21)37-23/h4-13,16,27-28,37H,3,14-15,17-18H2,1-2H3,(H,35,41)(H,36,40)/t27-,28-,32+/m0/s1
InChIKeyXTEKUYKIHYCBGL-ALKXEMMNSA-N
XLogP4.48
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,3S,5S)-2-[2-[[3-(4-ethylphenoxy)-5-fluorobenzoyl]amino]acetyl]-5-methyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

7-[2-[(4-phenoxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 174197001
(2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 174197360
2-fluoro-4-methyl-1-(3-methylphenoxy)benzene;(5R)-2-(2-formamidoacetyl)-5,6-dimethyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170962977
(2S,4R)-4-(difluoromethoxy)-1-[2-[(4-fluoro-3-thiophen-3-yloxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 170962860
(2S,4R)-4-(difluoromethoxy)-1-[2-[(8-methyldibenzofuran-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 170963183
(1S,3S,5S)-N-[[4-(N,N'-dimethylcarbamimidoyl)thiophen-2-yl]methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163225134
(2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(2-fluoro-4-methylanilino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 170962553
(8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170962998
methyl 5-[[[(1S,3S,5S)-5-methyl-2-[2-[(3-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidate
CID 163224884
1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 174209206
(2S)-1-[hydroxy-[(4S)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidin-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 167175881
(2S,4R)-4-(difluoromethoxy)-1-[2-[(6-fluorophenoxathiine-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 174197470

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[2-[[3-(4-ethylphenoxy)-5-fluorobenzoyl]amino]acetyl]-5-methyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5S)-2-[2-[[3-(4-ethylphenoxy)-5-fluorobenzoyl]amino]acetyl]-5-methyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 170963207) is (1S,3S,5S)-2-[2-[[3-(4-ethylphenoxy)-5-fluorobenzoyl]amino]acetyl]-5-methyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-2-[2-[[3-(4-ethylphenoxy)-5-fluorobenzoyl]amino]acetyl]-5-methyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-2-[2-[[3-(4-ethylphenoxy)-5-fluorobenzoyl]amino]acetyl]-5-methyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CCc1ccc(Oc2cc(F)cc(C(=O)NCC(=O)N3[C@H]4C[C@@]4(C)C[C@H]3C(=O)NCc3cc4cnccc4[nH]3)c2)cc1.
What is the InChIKey of (1S,3S,5S)-2-[2-[[3-(4-ethylphenoxy)-5-fluorobenzoyl]amino]acetyl]-5-methyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is XTEKUYKIHYCBGL-ALKXEMMNSA-N. The full InChI is InChI=1S/C32H32FN5O4/c1-3-19-4-6-24(7-5-19)42-25-12-20(10-22(33)13-25)30(40)36-18-29(39)38-27(14-32(2)15-28(32)38)31(41)35-17-23-11-21-16-34-9-8-26(21)37-23/h4-13,16,27-28,37H,3,14-15,17-18H2,1-2H3,(H,35,41)(H,36,40)/t27-,28-,32+/m0/s1.
What are the key properties of (1S,3S,5S)-2-[2-[[3-(4-ethylphenoxy)-5-fluorobenzoyl]amino]acetyl]-5-methyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5S)-2-[2-[[3-(4-ethylphenoxy)-5-fluorobenzoyl]amino]acetyl]-5-methyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 569.64 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[2-[[3-(4-ethylphenoxy)-5-fluorobenzoyl]amino]acetyl]-5-methyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 170963207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).