(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

C27H32ClF3N6O3 — CID 167522230

IUPAC(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
SMILESC#Cn1cc(Cl)c2cncc(C(C#N)NC(=O)[C@@H]3[C@H](C)C(C)(C)CN3C(=O)CNC(=O)C(F)(F)F)c21.CC(C)C
InChIInChI=1S/C23H22ClF3N6O3.C4H10/c1-5-32-10-15(24)13-7-29-8-14(19(13)32)16(6-28)31-20(35)18-12(2)22(3,4)11-33(18)17(34)9-30-21(36)23(25,26)27;1-4(2)3/h1,7-8,10,12,16,18H,9,11H2,2-4H3,(H,30,36)(H,31,35);4H,1-3H3/t12-,16?,18-;/m0./s1
InChIKeyWPUPVFRPEGONFD-JAZGYIDMSA-N
MW581.04 g/mol
LogP4.02
Rot. Bonds5

About (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

(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 (PubChem CID 167522230) has the molecular formula C27H32ClF3N6O3 and a molecular weight of 581.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167522230
Molecular FormulaC27H32ClF3N6O3
Molecular Weight581.04 g/mol
Exact Mass580.22
IUPAC Name(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
SMILESC#Cn1cc(Cl)c2cncc(C(C#N)NC(=O)[C@@H]3[C@H](C)C(C)(C)CN3C(=O)CNC(=O)C(F)(F)F)c21.CC(C)C
InChIInChI=1S/C23H22ClF3N6O3.C4H10/c1-5-32-10-15(24)13-7-29-8-14(19(13)32)16(6-28)31-20(35)18-12(2)22(3,4)11-33(18)17(34)9-30-21(36)23(25,26)27;1-4(2)3/h1,7-8,10,12,16,18H,9,11H2,2-4H3,(H,30,36)(H,31,35);4H,1-3H3/t12-,16?,18-;/m0./s1
InChIKeyWPUPVFRPEGONFD-JAZGYIDMSA-N
XLogP4.02
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.04
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
(1R,2S,5S)-N-[cyano-(1-methylpyrrolo[3,2-c]pyridin-7-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521656
(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
(1R,2S,5S)-N-[(4-chloropyrazolo[1,5-a]pyridin-3-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 167521883
N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
CID 167522321
(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
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)-N-[2-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
CID 167522465
(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
N-[cyano-(1-methylpyrrolo[3,2-c]pyridin-7-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167522698
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#Cn1cc(Cl)c2cncc(C(C#N)NC(=O)[C@@H]3[C@H](C)C(C)(C)CN3C(=O)CNC(=O)C(F)(F)F)c21.CC(C)C.
What is the InChIKey of (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?
The InChIKey is WPUPVFRPEGONFD-JAZGYIDMSA-N. The full InChI is InChI=1S/C23H22ClF3N6O3.C4H10/c1-5-32-10-15(24)13-7-29-8-14(19(13)32)16(6-28)31-20(35)18-12(2)22(3,4)11-33(18)17(34)9-30-21(36)23(25,26)27;1-4(2)3/h1,7-8,10,12,16,18H,9,11H2,2-4H3,(H,30,36)(H,31,35);4H,1-3H3/t12-,16?,18-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 581.04 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167522230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).