2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid

C31H47ClFN5O4Si2 — CID 87421851

IUPAC2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(Cl)nc3)cnn12
InChIInChI=1S/C31H47ClFN5O4Si2/c1-43(2,3)15-13-41-20-37(21-42-14-16-44(4,5)6)28-17-26(22-7-9-23(10-8-22)29(33)31(39)40)36-30-25(19-35-38(28)30)24-11-12-27(32)34-18-24/h11-12,17-19,22-23,29H,7-10,13-16,20-21H2,1-6H3,(H,39,40)
InChIKeyOIMYRFCHWZAPLC-UHFFFAOYSA-N
MW664.37 g/mol
LogP7.57
Rot. Bonds15

About 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid

2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (PubChem CID 87421851) has the molecular formula C31H47ClFN5O4Si2 and a molecular weight of 664.37 g/mol. Its IUPAC name is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
PubChem CID87421851
Molecular FormulaC31H47ClFN5O4Si2
Molecular Weight664.37 g/mol
Exact Mass663.28
IUPAC Name2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(Cl)nc3)cnn12
InChIInChI=1S/C31H47ClFN5O4Si2/c1-43(2,3)15-13-41-20-37(21-42-14-16-44(4,5)6)28-17-26(22-7-9-23(10-8-22)29(33)31(39)40)36-30-25(19-35-38(28)30)24-11-12-27(32)34-18-24/h11-12,17-19,22-23,29H,7-10,13-16,20-21H2,1-6H3,(H,39,40)
InChIKeyOIMYRFCHWZAPLC-UHFFFAOYSA-N
XLogP7.57
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.37
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The IUPAC name of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (CID 87421851) is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The canonical SMILES for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(Cl)nc3)cnn12.
What is the InChIKey of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The InChIKey is OIMYRFCHWZAPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47ClFN5O4Si2/c1-43(2,3)15-13-41-20-37(21-42-14-16-44(4,5)6)28-17-26(22-7-9-23(10-8-22)29(33)31(39)40)36-30-25(19-35-38(28)30)24-11-12-27(32)34-18-24/h11-12,17-19,22-23,29H,7-10,13-16,20-21H2,1-6H3,(H,39,40).
What are the key properties of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid has a molecular weight of 664.37 g/mol, XLogP of 7.57, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is sourced from PubChem (CID 87421851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).