tert-butyl N-[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate

C33H39FN6O4 — CID 86709757

IUPACtert-butyl N-[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate
SMILESCOc1cccc(-c2ccc3c(c2)c(-c2cncc(N4CCC(NC(=O)OC(C)(C)C)CC4)n2)nn3C2CCCCO2)c1F
InChIInChI=1S/C33H39FN6O4/c1-33(2,3)44-32(41)36-22-13-15-39(16-14-22)28-20-35-19-25(37-28)31-24-18-21(23-8-7-9-27(42-4)30(23)34)11-12-26(24)40(38-31)29-10-5-6-17-43-29/h7-9,11-12,18-20,22,29H,5-6,10,13-17H2,1-4H3,(H,36,41)
InChIKeyZRJNFTIJHDULQN-UHFFFAOYSA-N
MW602.71 g/mol
LogP6.50
Rot. Bonds6

About tert-butyl N-[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate (PubChem CID 86709757) has the molecular formula C33H39FN6O4 and a molecular weight of 602.71 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate
PubChem CID86709757
Molecular FormulaC33H39FN6O4
Molecular Weight602.71 g/mol
Exact Mass602.30
IUPAC Nametert-butyl N-[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate
SMILESCOc1cccc(-c2ccc3c(c2)c(-c2cncc(N4CCC(NC(=O)OC(C)(C)C)CC4)n2)nn3C2CCCCO2)c1F
InChIInChI=1S/C33H39FN6O4/c1-33(2,3)44-32(41)36-22-13-15-39(16-14-22)28-20-35-19-25(37-28)31-24-18-21(23-8-7-9-27(42-4)30(23)34)11-12-26(24)40(38-31)29-10-5-6-17-43-29/h7-9,11-12,18-20,22,29H,5-6,10,13-17H2,1-4H3,(H,36,41)
InChIKeyZRJNFTIJHDULQN-UHFFFAOYSA-N
XLogP6.50
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate (CID 86709757) is tert-butyl N-[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate is COc1cccc(-c2ccc3c(c2)c(-c2cncc(N4CCC(NC(=O)OC(C)(C)C)CC4)n2)nn3C2CCCCO2)c1F.
What is the InChIKey of tert-butyl N-[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate?
The InChIKey is ZRJNFTIJHDULQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O4/c1-33(2,3)44-32(41)36-22-13-15-39(16-14-22)28-20-35-19-25(37-28)31-24-18-21(23-8-7-9-27(42-4)30(23)34)11-12-26(24)40(38-31)29-10-5-6-17-43-29/h7-9,11-12,18-20,22,29H,5-6,10,13-17H2,1-4H3,(H,36,41).
What are the key properties of tert-butyl N-[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate has a molecular weight of 602.71 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[5-(2-fluoro-3-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 86709757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).