(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine

C30H35ClF3N5O2S — CID 145054465

IUPAC(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine
SMILESCC(C)(OS(C)(C)C(C)(C)C)c1ncc(-c2cc3c(cc2F)nc2n3[C@@H](c3c(Cl)cccc3OC(F)F)C[C@H]2N)cn1
InChIInChI=1S/C30H35ClF3N5O2S/c1-29(2,3)42(6,7)41-30(4,5)27-36-14-16(15-37-27)17-11-22-21(12-19(17)32)38-26-20(35)13-23(39(22)26)25-18(31)9-8-10-24(25)40-28(33)34/h8-12,14-15,20,23,28H,13,35H2,1-7H3/t20-,23-/m1/s1
InChIKeyUNCLRQSDFOHTEZ-NFBKMPQASA-N
MW622.16 g/mol
LogP7.91
Rot. Bonds7

About (1R,3R)-7-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine

(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine (PubChem CID 145054465) has the molecular formula C30H35ClF3N5O2S and a molecular weight of 622.16 g/mol. Its IUPAC name is (1R,3R)-7-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine.

Molecular Properties

Compound Name(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine
PubChem CID145054465
Molecular FormulaC30H35ClF3N5O2S
Molecular Weight622.16 g/mol
Exact Mass621.22
IUPAC Name(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine
SMILESCC(C)(OS(C)(C)C(C)(C)C)c1ncc(-c2cc3c(cc2F)nc2n3[C@@H](c3c(Cl)cccc3OC(F)F)C[C@H]2N)cn1
InChIInChI=1S/C30H35ClF3N5O2S/c1-29(2,3)42(6,7)41-30(4,5)27-36-14-16(15-37-27)17-11-22-21(12-19(17)32)38-26-20(35)13-23(39(22)26)25-18(31)9-8-10-24(25)40-28(33)34/h8-12,14-15,20,23,28H,13,35H2,1-7H3/t20-,23-/m1/s1
InChIKeyUNCLRQSDFOHTEZ-NFBKMPQASA-N
XLogP7.91
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.16
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-7-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine?
The IUPAC name of (1R,3R)-7-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine (CID 145054465) is (1R,3R)-7-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine.
What is the SMILES notation for (1R,3R)-7-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine?
The canonical SMILES for (1R,3R)-7-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine is CC(C)(OS(C)(C)C(C)(C)C)c1ncc(-c2cc3c(cc2F)nc2n3[C@@H](c3c(Cl)cccc3OC(F)F)C[C@H]2N)cn1.
What is the InChIKey of (1R,3R)-7-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine?
The InChIKey is UNCLRQSDFOHTEZ-NFBKMPQASA-N. The full InChI is InChI=1S/C30H35ClF3N5O2S/c1-29(2,3)42(6,7)41-30(4,5)27-36-14-16(15-37-27)17-11-22-21(12-19(17)32)38-26-20(35)13-23(39(22)26)25-18(31)9-8-10-24(25)40-28(33)34/h8-12,14-15,20,23,28H,13,35H2,1-7H3/t20-,23-/m1/s1.
What are the key properties of (1R,3R)-7-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine?
(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine has a molecular weight of 622.16 g/mol, XLogP of 7.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-7-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine is sourced from PubChem (CID 145054465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).