2,2-dimethylpropyl-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]carbamic acid

C28H37FN6O6S — CID 118340279

IUPAC2,2-dimethylpropyl-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]carbamic acid
SMILESCC(C)(C)CN(C(=O)O)c1cc(F)cc2c1[nH]c1nc(S(C)(=O)=O)nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C28H37FN6O6S/c1-27(2,3)13-35(26(37)38)19-10-15(29)9-17-20-22(31-21(17)19)32-24(42(7,39)40)33-23(20)34-12-14-8-16(34)11-18(14)30-25(36)41-28(4,5)6/h9-10,14,16,18H,8,11-13H2,1-7H3,(H,30,36)(H,37,38)(H,31,32,33)/t14-,16-,18-/m1/s1
InChIKeyWPMHELPCRYNCDV-QGPMSJSTSA-N
MW604.71 g/mol
LogP4.68
Rot. Bonds5

About 2,2-dimethylpropyl-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]carbamic acid

2,2-dimethylpropyl-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]carbamic acid (PubChem CID 118340279) has the molecular formula C28H37FN6O6S and a molecular weight of 604.71 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]carbamic acid.

Molecular Properties

Compound Name2,2-dimethylpropyl-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]carbamic acid
PubChem CID118340279
Molecular FormulaC28H37FN6O6S
Molecular Weight604.71 g/mol
Exact Mass604.25
IUPAC Name2,2-dimethylpropyl-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]carbamic acid
SMILESCC(C)(C)CN(C(=O)O)c1cc(F)cc2c1[nH]c1nc(S(C)(=O)=O)nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C28H37FN6O6S/c1-27(2,3)13-35(26(37)38)19-10-15(29)9-17-20-22(31-21(17)19)32-24(42(7,39)40)33-23(20)34-12-14-8-16(34)11-18(14)30-25(36)41-28(4,5)6/h9-10,14,16,18H,8,11-13H2,1-7H3,(H,30,36)(H,37,38)(H,31,32,33)/t14-,16-,18-/m1/s1
InChIKeyWPMHELPCRYNCDV-QGPMSJSTSA-N
XLogP4.68
TPSA157.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.71
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2,2-dimethylpropyl-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]carbamic acid?
The IUPAC name of 2,2-dimethylpropyl-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]carbamic acid (CID 118340279) is 2,2-dimethylpropyl-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]carbamic acid.
What is the SMILES notation for 2,2-dimethylpropyl-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]carbamic acid?
The canonical SMILES for 2,2-dimethylpropyl-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]carbamic acid is CC(C)(C)CN(C(=O)O)c1cc(F)cc2c1[nH]c1nc(S(C)(=O)=O)nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OC(C)(C)C)c12.
What is the InChIKey of 2,2-dimethylpropyl-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]carbamic acid?
The InChIKey is WPMHELPCRYNCDV-QGPMSJSTSA-N. The full InChI is InChI=1S/C28H37FN6O6S/c1-27(2,3)13-35(26(37)38)19-10-15(29)9-17-20-22(31-21(17)19)32-24(42(7,39)40)33-23(20)34-12-14-8-16(34)11-18(14)30-25(36)41-28(4,5)6/h9-10,14,16,18H,8,11-13H2,1-7H3,(H,30,36)(H,37,38)(H,31,32,33)/t14-,16-,18-/m1/s1.
What are the key properties of 2,2-dimethylpropyl-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]carbamic acid?
2,2-dimethylpropyl-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]carbamic acid has a molecular weight of 604.71 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]carbamic acid is sourced from PubChem (CID 118340279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).