tert-butyl N-[(3R,4S)-1-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-fluoropiperidin-4-yl]carbamate

C29H36ClFN8O3 — CID 155673143

IUPACtert-butyl N-[(3R,4S)-1-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-fluoropiperidin-4-yl]carbamate
SMILESCc1nc2c(-c3ccc4nn(C)cc4c3Cl)nn(C3CCCCO3)c2nc1N1CC[C@H](NC(=O)OC(C)(C)C)[C@H](F)C1
InChIInChI=1S/C29H36ClFN8O3/c1-16-26(38-12-11-21(19(31)15-38)33-28(40)42-29(2,3)4)34-27-25(32-16)24(36-39(27)22-8-6-7-13-41-22)17-9-10-20-18(23(17)30)14-37(5)35-20/h9-10,14,19,21-22H,6-8,11-13,15H2,1-5H3,(H,33,40)/t19-,21+,22?/m1/s1
InChIKeyFHQHCCTURGVTOF-DOYJUQJDSA-N
MW599.11 g/mol
LogP5.48
Rot. Bonds4

About tert-butyl N-[(3R,4S)-1-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-fluoropiperidin-4-yl]carbamate

tert-butyl N-[(3R,4S)-1-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-fluoropiperidin-4-yl]carbamate (PubChem CID 155673143) has the molecular formula C29H36ClFN8O3 and a molecular weight of 599.11 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-fluoropiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-1-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-fluoropiperidin-4-yl]carbamate
PubChem CID155673143
Molecular FormulaC29H36ClFN8O3
Molecular Weight599.11 g/mol
Exact Mass598.26
IUPAC Nametert-butyl N-[(3R,4S)-1-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-fluoropiperidin-4-yl]carbamate
SMILESCc1nc2c(-c3ccc4nn(C)cc4c3Cl)nn(C3CCCCO3)c2nc1N1CC[C@H](NC(=O)OC(C)(C)C)[C@H](F)C1
InChIInChI=1S/C29H36ClFN8O3/c1-16-26(38-12-11-21(19(31)15-38)33-28(40)42-29(2,3)4)34-27-25(32-16)24(36-39(27)22-8-6-7-13-41-22)17-9-10-20-18(23(17)30)14-37(5)35-20/h9-10,14,19,21-22H,6-8,11-13,15H2,1-5H3,(H,33,40)/t19-,21+,22?/m1/s1
InChIKeyFHQHCCTURGVTOF-DOYJUQJDSA-N
XLogP5.48
TPSA112.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.11
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(3R,4S)-1-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-fluoropiperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-1-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-fluoropiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-1-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-fluoropiperidin-4-yl]carbamate (CID 155673143) is tert-butyl N-[(3R,4S)-1-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-fluoropiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-1-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-fluoropiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-1-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-fluoropiperidin-4-yl]carbamate is Cc1nc2c(-c3ccc4nn(C)cc4c3Cl)nn(C3CCCCO3)c2nc1N1CC[C@H](NC(=O)OC(C)(C)C)[C@H](F)C1.
What is the InChIKey of tert-butyl N-[(3R,4S)-1-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-fluoropiperidin-4-yl]carbamate?
The InChIKey is FHQHCCTURGVTOF-DOYJUQJDSA-N. The full InChI is InChI=1S/C29H36ClFN8O3/c1-16-26(38-12-11-21(19(31)15-38)33-28(40)42-29(2,3)4)34-27-25(32-16)24(36-39(27)22-8-6-7-13-41-22)17-9-10-20-18(23(17)30)14-37(5)35-20/h9-10,14,19,21-22H,6-8,11-13,15H2,1-5H3,(H,33,40)/t19-,21+,22?/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-1-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-fluoropiperidin-4-yl]carbamate?
tert-butyl N-[(3R,4S)-1-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-fluoropiperidin-4-yl]carbamate has a molecular weight of 599.11 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-1-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-fluoropiperidin-4-yl]carbamate is sourced from PubChem (CID 155673143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).