N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide

C41H52F3N5O4 — CID 151336173

IUPACN-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCCCCCCCCC(OC(C)(C)C1(n2cc(C(=O)c3cncc(NC(=O)Cc4ccc(C(F)(F)F)cc4)c3)c3cncnc32)COC1)C(C)(C)C
InChIInChI=1S/C41H52F3N5O4/c1-7-8-9-10-11-12-13-14-34(38(2,3)4)53-39(5,6)40(25-52-26-40)49-24-33(32-23-46-27-47-37(32)49)36(51)29-20-31(22-45-21-29)48-35(50)19-28-15-17-30(18-16-28)41(42,43)44/h15-18,20-24,27,34H,7-14,19,25-26H2,1-6H3,(H,48,50)
InChIKeyOJMKDDHXMCPDQJ-UHFFFAOYSA-N
MW735.89 g/mol
LogP9.33
Rot. Bonds17

About N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide

N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 151336173) has the molecular formula C41H52F3N5O4 and a molecular weight of 735.89 g/mol. Its IUPAC name is N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID151336173
Molecular FormulaC41H52F3N5O4
Molecular Weight735.89 g/mol
Exact Mass735.40
IUPAC NameN-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCCCCCCCCC(OC(C)(C)C1(n2cc(C(=O)c3cncc(NC(=O)Cc4ccc(C(F)(F)F)cc4)c3)c3cncnc32)COC1)C(C)(C)C
InChIInChI=1S/C41H52F3N5O4/c1-7-8-9-10-11-12-13-14-34(38(2,3)4)53-39(5,6)40(25-52-26-40)49-24-33(32-23-46-27-47-37(32)49)36(51)29-20-31(22-45-21-29)48-35(50)19-28-15-17-30(18-16-28)41(42,43)44/h15-18,20-24,27,34H,7-14,19,25-26H2,1-6H3,(H,48,50)
InChIKeyOJMKDDHXMCPDQJ-UHFFFAOYSA-N
XLogP9.33
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.89
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 151336173) is N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide is CCCCCCCCCC(OC(C)(C)C1(n2cc(C(=O)c3cncc(NC(=O)Cc4ccc(C(F)(F)F)cc4)c3)c3cncnc32)COC1)C(C)(C)C.
What is the InChIKey of N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OJMKDDHXMCPDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52F3N5O4/c1-7-8-9-10-11-12-13-14-34(38(2,3)4)53-39(5,6)40(25-52-26-40)49-24-33(32-23-46-27-47-37(32)49)36(51)29-20-31(22-45-21-29)48-35(50)19-28-15-17-30(18-16-28)41(42,43)44/h15-18,20-24,27,34H,7-14,19,25-26H2,1-6H3,(H,48,50).
What are the key properties of N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 735.89 g/mol, XLogP of 9.33, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 151336173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).