N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide

C29H40ClF3N6O4 — CID 167523107

IUPACN-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide
SMILESCCn1cc(Cl)c2cncc(C(C#N)NC=O)c21.C[C@H](CC(=O)N1C[C@H](C)C(C)(C)C1)OC1(C)CC1.NC(=O)C(F)(F)F
InChIInChI=1S/C15H27NO2.C12H11ClN4O.C2H2F3NO/c1-11-9-16(10-14(11,3)4)13(17)8-12(2)18-15(5)6-7-15;1-2-17-6-10(13)8-4-15-5-9(12(8)17)11(3-14)16-7-18;3-2(4,5)1(6)7/h11-12H,6-10H2,1-5H3;4-7,11H,2H2,1H3,(H,16,18);(H2,6,7)/t11-,12+;;/m0../s1
InChIKeyWLEDMBMJFAOGLM-UVDYRLMLSA-N
MW629.12 g/mol
LogP4.89
Rot. Bonds8

About N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide

N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167523107) has the molecular formula C29H40ClF3N6O4 and a molecular weight of 629.12 g/mol. Its IUPAC name is N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide
PubChem CID167523107
Molecular FormulaC29H40ClF3N6O4
Molecular Weight629.12 g/mol
Exact Mass628.28
IUPAC NameN-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide
SMILESCCn1cc(Cl)c2cncc(C(C#N)NC=O)c21.C[C@H](CC(=O)N1C[C@H](C)C(C)(C)C1)OC1(C)CC1.NC(=O)C(F)(F)F
InChIInChI=1S/C15H27NO2.C12H11ClN4O.C2H2F3NO/c1-11-9-16(10-14(11,3)4)13(17)8-12(2)18-15(5)6-7-15;1-2-17-6-10(13)8-4-15-5-9(12(8)17)11(3-14)16-7-18;3-2(4,5)1(6)7/h11-12H,6-10H2,1-5H3;4-7,11H,2H2,1H3,(H,16,18);(H2,6,7)/t11-,12+;;/m0../s1
InChIKeyWLEDMBMJFAOGLM-UVDYRLMLSA-N
XLogP4.89
TPSA143.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.12
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,5S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521282
(1R,2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(3R)-3-(1-methylcyclopropyl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide
CID 167521643
(2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-(1-methylcyclopropyl)oxypropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide
CID 167521719
(2S,3R)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane
CID 167522230
(1R,2S)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane
CID 167522355
(2S)-N-[4-(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
CID 167522367
N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167522401
(2S,3R)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane
CID 167522631
(2S,5R)-N-[5-(3-chloro-1-prop-1-ynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopentyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
CID 167522835
(1R,2S,5S)-N-[4-(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167522929
(1R,2S)-N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167523289
(1R,2S,5S)-N-[3-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopropyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167523305

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide (CID 167523107) is N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide is CCn1cc(Cl)c2cncc(C(C#N)NC=O)c21.C[C@H](CC(=O)N1C[C@H](C)C(C)(C)C1)OC1(C)CC1.NC(=O)C(F)(F)F.
What is the InChIKey of N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide?
The InChIKey is WLEDMBMJFAOGLM-UVDYRLMLSA-N. The full InChI is InChI=1S/C15H27NO2.C12H11ClN4O.C2H2F3NO/c1-11-9-16(10-14(11,3)4)13(17)8-12(2)18-15(5)6-7-15;1-2-17-6-10(13)8-4-15-5-9(12(8)17)11(3-14)16-7-18;3-2(4,5)1(6)7/h11-12H,6-10H2,1-5H3;4-7,11H,2H2,1H3,(H,16,18);(H2,6,7)/t11-,12+;;/m0../s1.
What are the key properties of N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide?
N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 629.12 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167523107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).