tert-butyl N-[[3-[3-cyclopropyl-4-(7-fluoro-1H-pyrrolo[3,2-c]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C28H36FN5O4 — CID 176550455

IUPACtert-butyl N-[[3-[3-cyclopropyl-4-(7-fluoro-1H-pyrrolo[3,2-c]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1CC(n2cc(-c3ncc(F)c4[nH]ccc34)c(C3CC3)n2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H36FN5O4/c1-27(2,3)37-25(35)33(26(36)38-28(4,5)6)14-16-11-18(12-16)34-15-20(22(32-34)17-7-8-17)23-19-9-10-30-24(19)21(29)13-31-23/h9-10,13,15-18,30H,7-8,11-12,14H2,1-6H3
InChIKeyLWSPOSSDEOPLTC-UHFFFAOYSA-N
MW525.63 g/mol
LogP6.57
Rot. Bonds5

About tert-butyl N-[[3-[3-cyclopropyl-4-(7-fluoro-1H-pyrrolo[3,2-c]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[3-[3-cyclopropyl-4-(7-fluoro-1H-pyrrolo[3,2-c]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 176550455) has the molecular formula C28H36FN5O4 and a molecular weight of 525.63 g/mol. Its IUPAC name is tert-butyl N-[[3-[3-cyclopropyl-4-(7-fluoro-1H-pyrrolo[3,2-c]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[3-cyclopropyl-4-(7-fluoro-1H-pyrrolo[3,2-c]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID176550455
Molecular FormulaC28H36FN5O4
Molecular Weight525.63 g/mol
Exact Mass525.28
IUPAC Nametert-butyl N-[[3-[3-cyclopropyl-4-(7-fluoro-1H-pyrrolo[3,2-c]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1CC(n2cc(-c3ncc(F)c4[nH]ccc34)c(C3CC3)n2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H36FN5O4/c1-27(2,3)37-25(35)33(26(36)38-28(4,5)6)14-16-11-18(12-16)34-15-20(22(32-34)17-7-8-17)23-19-9-10-30-24(19)21(29)13-31-23/h9-10,13,15-18,30H,7-8,11-12,14H2,1-6H3
InChIKeyLWSPOSSDEOPLTC-UHFFFAOYSA-N
XLogP6.57
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[3-[3-cyclopropyl-4-(7-fluoro-1H-pyrrolo[3,2-c]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[3-cyclopropyl-4-(7-fluoro-1H-pyrrolo[3,2-c]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[3-cyclopropyl-4-(7-fluoro-1H-pyrrolo[3,2-c]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 176550455) is tert-butyl N-[[3-[3-cyclopropyl-4-(7-fluoro-1H-pyrrolo[3,2-c]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[3-cyclopropyl-4-(7-fluoro-1H-pyrrolo[3,2-c]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[3-cyclopropyl-4-(7-fluoro-1H-pyrrolo[3,2-c]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(CC1CC(n2cc(-c3ncc(F)c4[nH]ccc34)c(C3CC3)n2)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-[3-cyclopropyl-4-(7-fluoro-1H-pyrrolo[3,2-c]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is LWSPOSSDEOPLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O4/c1-27(2,3)37-25(35)33(26(36)38-28(4,5)6)14-16-11-18(12-16)34-15-20(22(32-34)17-7-8-17)23-19-9-10-30-24(19)21(29)13-31-23/h9-10,13,15-18,30H,7-8,11-12,14H2,1-6H3.
What are the key properties of tert-butyl N-[[3-[3-cyclopropyl-4-(7-fluoro-1H-pyrrolo[3,2-c]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[3-[3-cyclopropyl-4-(7-fluoro-1H-pyrrolo[3,2-c]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 525.63 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[3-cyclopropyl-4-(7-fluoro-1H-pyrrolo[3,2-c]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 176550455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).