N-[(3S,6S)-4-tert-butyl-1-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3,3-difluorocyclobutane-1-sulfonamide

C18H29F2N3O2S — CID 130218807

IUPACN-[(3S,6S)-4-tert-butyl-1-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3,3-difluorocyclobutane-1-sulfonamide
SMILESCCC1=N[C@@H](C)C(C(C)(C)C)=C2C[C@H](NS(=O)(=O)C3CC(F)(F)C3)CN12
InChIInChI=1S/C18H29F2N3O2S/c1-6-15-21-11(2)16(17(3,4)5)14-7-12(10-23(14)15)22-26(24,25)13-8-18(19,20)9-13/h11-13,22H,6-10H2,1-5H3/t11-,12-/m0/s1
InChIKeyXBUGYRNRSXLWJW-RYUDHWBXSA-N
MW389.51 g/mol
LogP3.29
Rot. Bonds4

About N-[(3S,6S)-4-tert-butyl-1-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3,3-difluorocyclobutane-1-sulfonamide

N-[(3S,6S)-4-tert-butyl-1-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3,3-difluorocyclobutane-1-sulfonamide (PubChem CID 130218807) has the molecular formula C18H29F2N3O2S and a molecular weight of 389.51 g/mol. Its IUPAC name is N-[(3S,6S)-4-tert-butyl-1-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3,3-difluorocyclobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3S,6S)-4-tert-butyl-1-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3,3-difluorocyclobutane-1-sulfonamide
PubChem CID130218807
Molecular FormulaC18H29F2N3O2S
Molecular Weight389.51 g/mol
Exact Mass389.19
IUPAC NameN-[(3S,6S)-4-tert-butyl-1-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3,3-difluorocyclobutane-1-sulfonamide
SMILESCCC1=N[C@@H](C)C(C(C)(C)C)=C2C[C@H](NS(=O)(=O)C3CC(F)(F)C3)CN12
InChIInChI=1S/C18H29F2N3O2S/c1-6-15-21-11(2)16(17(3,4)5)14-7-12(10-23(14)15)22-26(24,25)13-8-18(19,20)9-13/h11-13,22H,6-10H2,1-5H3/t11-,12-/m0/s1
InChIKeyXBUGYRNRSXLWJW-RYUDHWBXSA-N
XLogP3.29
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S,6S)-4-tert-butyl-1-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3,3-difluorocyclobutane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S)-4-tert-butyl-1-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3,3-difluorocyclobutane-1-sulfonamide?
The IUPAC name of N-[(3S,6S)-4-tert-butyl-1-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3,3-difluorocyclobutane-1-sulfonamide (CID 130218807) is N-[(3S,6S)-4-tert-butyl-1-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3,3-difluorocyclobutane-1-sulfonamide.
What is the SMILES notation for N-[(3S,6S)-4-tert-butyl-1-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3,3-difluorocyclobutane-1-sulfonamide?
The canonical SMILES for N-[(3S,6S)-4-tert-butyl-1-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3,3-difluorocyclobutane-1-sulfonamide is CCC1=N[C@@H](C)C(C(C)(C)C)=C2C[C@H](NS(=O)(=O)C3CC(F)(F)C3)CN12.
What is the InChIKey of N-[(3S,6S)-4-tert-butyl-1-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3,3-difluorocyclobutane-1-sulfonamide?
The InChIKey is XBUGYRNRSXLWJW-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H29F2N3O2S/c1-6-15-21-11(2)16(17(3,4)5)14-7-12(10-23(14)15)22-26(24,25)13-8-18(19,20)9-13/h11-13,22H,6-10H2,1-5H3/t11-,12-/m0/s1.
What are the key properties of N-[(3S,6S)-4-tert-butyl-1-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3,3-difluorocyclobutane-1-sulfonamide?
N-[(3S,6S)-4-tert-butyl-1-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3,3-difluorocyclobutane-1-sulfonamide has a molecular weight of 389.51 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S)-4-tert-butyl-1-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3,3-difluorocyclobutane-1-sulfonamide is sourced from PubChem (CID 130218807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).