5-[1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide

C38H57ClN6O4Si — CID 175433567

IUPAC5-[1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)C(c2onc(C(C)C)c2C(N)=O)C(C2CCCCC2)C2CCCCC2)nc1Cl
InChIInChI=1S/C38H57ClN6O4Si/c1-23(2)34-33(37(40)46)35(49-44-34)32(31(26-14-10-8-11-15-26)27-16-12-9-13-17-27)38(47)42-29-19-18-28(36(39)41-29)30-24(3)43-45(25(30)4)22-48-20-21-50(5,6)7/h18-19,23,26-27,31-32H,8-17,20-22H2,1-7H3,(H2,40,46)(H,41,42,47)
InChIKeyPNQRGLTWUAGUOS-UHFFFAOYSA-N
MW725.45 g/mol
LogP9.24
Rot. Bonds14

About 5-[1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide

5-[1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide (PubChem CID 175433567) has the molecular formula C38H57ClN6O4Si and a molecular weight of 725.45 g/mol. Its IUPAC name is 5-[1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide
PubChem CID175433567
Molecular FormulaC38H57ClN6O4Si
Molecular Weight725.45 g/mol
Exact Mass724.39
IUPAC Name5-[1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)C(c2onc(C(C)C)c2C(N)=O)C(C2CCCCC2)C2CCCCC2)nc1Cl
InChIInChI=1S/C38H57ClN6O4Si/c1-23(2)34-33(37(40)46)35(49-44-34)32(31(26-14-10-8-11-15-26)27-16-12-9-13-17-27)38(47)42-29-19-18-28(36(39)41-29)30-24(3)43-45(25(30)4)22-48-20-21-50(5,6)7/h18-19,23,26-27,31-32H,8-17,20-22H2,1-7H3,(H2,40,46)(H,41,42,47)
InChIKeyPNQRGLTWUAGUOS-UHFFFAOYSA-N
XLogP9.24
TPSA138.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.45
LogP ≤ 59.24
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-[1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide (CID 175433567) is 5-[1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-[1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-[1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide is Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)C(c2onc(C(C)C)c2C(N)=O)C(C2CCCCC2)C2CCCCC2)nc1Cl.
What is the InChIKey of 5-[1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide?
The InChIKey is PNQRGLTWUAGUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57ClN6O4Si/c1-23(2)34-33(37(40)46)35(49-44-34)32(31(26-14-10-8-11-15-26)27-16-12-9-13-17-27)38(47)42-29-19-18-28(36(39)41-29)30-24(3)43-45(25(30)4)22-48-20-21-50(5,6)7/h18-19,23,26-27,31-32H,8-17,20-22H2,1-7H3,(H2,40,46)(H,41,42,47).
What are the key properties of 5-[1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide?
5-[1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide has a molecular weight of 725.45 g/mol, XLogP of 9.24, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 175433567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).