N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-3-carboxamide

C24H31F3N6O3Si — CID 164739916

IUPACN-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-3-carboxamide
SMILESC[Si](C)(C)CCOCn1ccc2c(N3Cc4c(noc4C(=O)NCCC(F)(F)F)C4(CC4)C3)ncnc21
InChIInChI=1S/C24H31F3N6O3Si/c1-37(2,3)11-10-35-15-32-9-4-16-20(32)29-14-30-21(16)33-12-17-18(22(34)28-8-7-24(25,26)27)36-31-19(17)23(13-33)5-6-23/h4,9,14H,5-8,10-13,15H2,1-3H3,(H,28,34)
InChIKeyHEINRDNADSJRHD-UHFFFAOYSA-N
MW536.63 g/mol
LogP4.47
Rot. Bonds9

About N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-3-carboxamide

N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-3-carboxamide (PubChem CID 164739916) has the molecular formula C24H31F3N6O3Si and a molecular weight of 536.63 g/mol. Its IUPAC name is N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-3-carboxamide.

Molecular Properties

Compound NameN-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-3-carboxamide
PubChem CID164739916
Molecular FormulaC24H31F3N6O3Si
Molecular Weight536.63 g/mol
Exact Mass536.22
IUPAC NameN-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-3-carboxamide
SMILESC[Si](C)(C)CCOCn1ccc2c(N3Cc4c(noc4C(=O)NCCC(F)(F)F)C4(CC4)C3)ncnc21
InChIInChI=1S/C24H31F3N6O3Si/c1-37(2,3)11-10-35-15-32-9-4-16-20(32)29-14-30-21(16)33-12-17-18(22(34)28-8-7-24(25,26)27)36-31-19(17)23(13-33)5-6-23/h4,9,14H,5-8,10-13,15H2,1-3H3,(H,28,34)
InChIKeyHEINRDNADSJRHD-UHFFFAOYSA-N
XLogP4.47
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-3-carboxamide?
The IUPAC name of N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-3-carboxamide (CID 164739916) is N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-3-carboxamide.
What is the SMILES notation for N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-3-carboxamide?
The canonical SMILES for N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-3-carboxamide is C[Si](C)(C)CCOCn1ccc2c(N3Cc4c(noc4C(=O)NCCC(F)(F)F)C4(CC4)C3)ncnc21.
What is the InChIKey of N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-3-carboxamide?
The InChIKey is HEINRDNADSJRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O3Si/c1-37(2,3)11-10-35-15-32-9-4-16-20(32)29-14-30-21(16)33-12-17-18(22(34)28-8-7-24(25,26)27)36-31-19(17)23(13-33)5-6-23/h4,9,14H,5-8,10-13,15H2,1-3H3,(H,28,34).
What are the key properties of N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-3-carboxamide?
N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-3-carboxamide has a molecular weight of 536.63 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-3-carboxamide is sourced from PubChem (CID 164739916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).