tert-butyl N-[(2S)-1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate

C30H46ClN5O4Si — CID 169015659

About tert-butyl N-[(2S)-1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate (PubChem CID 169015659) has the molecular formula C30H46ClN5O4Si and a molecular weight of 604.27 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 169015659
• Molecular Formula: C30H46ClN5O4Si
• Molecular Weight: 604.27 g/mol
• Exact Mass: 603.30
• IUPAC Name: tert-butyl N-[(2S)-1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate
• SMILES: Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)nc1Cl
• InChI: InChI=1S/C30H46ClN5O4Si/c1-18-24(19(2)36(35-18)17-39-15-16-41(6,7)8)22-13-14-23(32-27(22)31)33-28(37)26(34-29(38)40-30(3,4)5)25(20-9-10-20)21-11-12-21/h13-14,20-21,25-26H,9-12,15-17H2,1-8H3,(H,34,38)(H,32,33,37)/t26-/m0/s1
• InChIKey: BMZBXKQTCMHBIK-SANMLTNESA-N
• XLogP: 6.80
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.27
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate (CID 169015659) is tert-butyl N-[(2S)-1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate is Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)nc1Cl.

What is the InChIKey of tert-butyl N-[(2S)-1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate?

The InChIKey is BMZBXKQTCMHBIK-SANMLTNESA-N. The full InChI is InChI=1S/C30H46ClN5O4Si/c1-18-24(19(2)36(35-18)17-39-15-16-41(6,7)8)22-13-14-23(32-27(22)31)33-28(37)26(34-29(38)40-30(3,4)5)25(20-9-10-20)21-11-12-21/h13-14,20-21,25-26H,9-12,15-17H2,1-8H3,(H,34,38)(H,32,33,37)/t26-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate has a molecular weight of 604.27 g/mol, XLogP of 6.80, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[6-chloro-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 169015659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).