tert-butyl-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid

C33H43FN6O5 — CID 67237917

IUPACtert-butyl-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
SMILESCOc1ccc(CN2C(=O)c3c(-c4cnn(C)c4)nc(N[C@@H]4CCCC[C@@H]4N(C(=O)O)C(C)(C)C)c(F)c3C2(C)C)c(OC)c1
InChIInChI=1S/C33H43FN6O5/c1-32(2,3)40(31(42)43)23-12-10-9-11-22(23)36-29-27(34)26-25(28(37-29)20-16-35-38(6)17-20)30(41)39(33(26,4)5)18-19-13-14-21(44-7)15-24(19)45-8/h13-17,22-23H,9-12,18H2,1-8H3,(H,36,37)(H,42,43)/t22-,23+/m1/s1
InChIKeyHJPWBTHGADTUCS-PKTZIBPZSA-N
MW622.74 g/mol
LogP6.03
Rot. Bonds8

About tert-butyl-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid

tert-butyl-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid (PubChem CID 67237917) has the molecular formula C33H43FN6O5 and a molecular weight of 622.74 g/mol. Its IUPAC name is tert-butyl-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
PubChem CID67237917
Molecular FormulaC33H43FN6O5
Molecular Weight622.74 g/mol
Exact Mass622.33
IUPAC Nametert-butyl-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
SMILESCOc1ccc(CN2C(=O)c3c(-c4cnn(C)c4)nc(N[C@@H]4CCCC[C@@H]4N(C(=O)O)C(C)(C)C)c(F)c3C2(C)C)c(OC)c1
InChIInChI=1S/C33H43FN6O5/c1-32(2,3)40(31(42)43)23-12-10-9-11-22(23)36-29-27(34)26-25(28(37-29)20-16-35-38(6)17-20)30(41)39(33(26,4)5)18-19-13-14-21(44-7)15-24(19)45-8/h13-17,22-23H,9-12,18H2,1-8H3,(H,36,37)(H,42,43)/t22-,23+/m1/s1
InChIKeyHJPWBTHGADTUCS-PKTZIBPZSA-N
XLogP6.03
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.74
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid (CID 67237917) is tert-butyl-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid is COc1ccc(CN2C(=O)c3c(-c4cnn(C)c4)nc(N[C@@H]4CCCC[C@@H]4N(C(=O)O)C(C)(C)C)c(F)c3C2(C)C)c(OC)c1.
What is the InChIKey of tert-butyl-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is HJPWBTHGADTUCS-PKTZIBPZSA-N. The full InChI is InChI=1S/C33H43FN6O5/c1-32(2,3)40(31(42)43)23-12-10-9-11-22(23)36-29-27(34)26-25(28(37-29)20-16-35-38(6)17-20)30(41)39(33(26,4)5)18-19-13-14-21(44-7)15-24(19)45-8/h13-17,22-23H,9-12,18H2,1-8H3,(H,36,37)(H,42,43)/t22-,23+/m1/s1.
What are the key properties of tert-butyl-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
tert-butyl-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 622.74 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 67237917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).