N-[cyano-(1-methyl-3-prop-1-ynylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide

C33H51F3N6O3 — CID 167521828

IUPACN-[cyano-(1-methyl-3-prop-1-ynylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
SMILESCC.CC.CC#Cc1cn(C)c2cncc(C(C#N)NC=O)c12.CC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C14H12N4O.C11H17F3N2O2.C4H10.2C2H6/c1-3-4-10-8-18(2)13-7-16-6-11(14(10)13)12(5-15)17-9-19;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3;2*1-2/h6-9,12H,1-2H3,(H,17,19);7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3;2*1-2H3/t;7-;;;/m.0.../s1
InChIKeyNITWGCGWHLFPOL-DQKOFLAZSA-N
MW636.80 g/mol
LogP6.14
Rot. Bonds5

About N-[cyano-(1-methyl-3-prop-1-ynylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide

N-[cyano-(1-methyl-3-prop-1-ynylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (PubChem CID 167521828) has the molecular formula C33H51F3N6O3 and a molecular weight of 636.80 g/mol. Its IUPAC name is N-[cyano-(1-methyl-3-prop-1-ynylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[cyano-(1-methyl-3-prop-1-ynylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
PubChem CID167521828
Molecular FormulaC33H51F3N6O3
Molecular Weight636.80 g/mol
Exact Mass636.40
IUPAC NameN-[cyano-(1-methyl-3-prop-1-ynylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
SMILESCC.CC.CC#Cc1cn(C)c2cncc(C(C#N)NC=O)c12.CC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C14H12N4O.C11H17F3N2O2.C4H10.2C2H6/c1-3-4-10-8-18(2)13-7-16-6-11(14(10)13)12(5-15)17-9-19;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3;2*1-2/h6-9,12H,1-2H3,(H,17,19);7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3;2*1-2H3/t;7-;;;/m.0.../s1
InChIKeyNITWGCGWHLFPOL-DQKOFLAZSA-N
XLogP6.14
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[cyano-(1-methyl-3-prop-1-ynylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The IUPAC name of N-[cyano-(1-methyl-3-prop-1-ynylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (CID 167521828) is N-[cyano-(1-methyl-3-prop-1-ynylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[cyano-(1-methyl-3-prop-1-ynylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[cyano-(1-methyl-3-prop-1-ynylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide is CC.CC.CC#Cc1cn(C)c2cncc(C(C#N)NC=O)c12.CC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.
What is the InChIKey of N-[cyano-(1-methyl-3-prop-1-ynylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The InChIKey is NITWGCGWHLFPOL-DQKOFLAZSA-N. The full InChI is InChI=1S/C14H12N4O.C11H17F3N2O2.C4H10.2C2H6/c1-3-4-10-8-18(2)13-7-16-6-11(14(10)13)12(5-15)17-9-19;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3;2*1-2/h6-9,12H,1-2H3,(H,17,19);7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3;2*1-2H3/t;7-;;;/m.0.../s1.
What are the key properties of N-[cyano-(1-methyl-3-prop-1-ynylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
N-[cyano-(1-methyl-3-prop-1-ynylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide has a molecular weight of 636.80 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(1-methyl-3-prop-1-ynylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 167521828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).