N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2,2-difluoroacetamide

C18H29F2N3O — CID 130208883

IUPACN-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2,2-difluoroacetamide
SMILESC[C@@H]1N=C(C(C)(C)C)N2C[C@@H](NC(=O)C(F)F)CC2=C1C(C)(C)C
InChIInChI=1S/C18H29F2N3O/c1-10-13(17(2,3)4)12-8-11(22-15(24)14(19)20)9-23(12)16(21-10)18(5,6)7/h10-11,14H,8-9H2,1-7H3,(H,22,24)/t10-,11-/m0/s1
InChIKeyHCNNSVTWFUDWNA-QWRGUYRKSA-N
MW341.45 g/mol
LogP3.59
Rot. Bonds2

About N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2,2-difluoroacetamide

N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2,2-difluoroacetamide (PubChem CID 130208883) has the molecular formula C18H29F2N3O and a molecular weight of 341.45 g/mol. Its IUPAC name is N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2,2-difluoroacetamide
PubChem CID130208883
Molecular FormulaC18H29F2N3O
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC NameN-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2,2-difluoroacetamide
SMILESC[C@@H]1N=C(C(C)(C)C)N2C[C@@H](NC(=O)C(F)F)CC2=C1C(C)(C)C
InChIInChI=1S/C18H29F2N3O/c1-10-13(17(2,3)4)12-8-11(22-15(24)14(19)20)9-23(12)16(21-10)18(5,6)7/h10-11,14H,8-9H2,1-7H3,(H,22,24)/t10-,11-/m0/s1
InChIKeyHCNNSVTWFUDWNA-QWRGUYRKSA-N
XLogP3.59
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2,2-difluoroacetamide 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-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2,2-difluoroacetamide?
The IUPAC name of N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2,2-difluoroacetamide (CID 130208883) is N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2,2-difluoroacetamide is C[C@@H]1N=C(C(C)(C)C)N2C[C@@H](NC(=O)C(F)F)CC2=C1C(C)(C)C.
What is the InChIKey of N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2,2-difluoroacetamide?
The InChIKey is HCNNSVTWFUDWNA-QWRGUYRKSA-N. The full InChI is InChI=1S/C18H29F2N3O/c1-10-13(17(2,3)4)12-8-11(22-15(24)14(19)20)9-23(12)16(21-10)18(5,6)7/h10-11,14H,8-9H2,1-7H3,(H,22,24)/t10-,11-/m0/s1.
What are the key properties of N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2,2-difluoroacetamide?
N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2,2-difluoroacetamide has a molecular weight of 341.45 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 130208883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).