tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate

C32H35ClF2N6O5S — CID 129279074

IUPACtert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C32H35ClF2N6O5S/c1-31(2,3)46-30(43)37-19-32(34,35)28(42)38-20-10-9-11-21(16-20)39-29-36-17-25(33)27(40-29)24-18-41(26-15-8-7-14-23(24)26)47(44,45)22-12-5-4-6-13-22/h4-8,12-15,17-18,20-21H,9-11,16,19H2,1-3H3,(H,37,43)(H,38,42)(H,36,39,40)/t20-,21+/m0/s1
InChIKeyAGDNPAYIZAJUPG-LEWJYISDSA-N
MW689.19 g/mol
LogP5.99
Rot. Bonds9

About tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate

tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate (PubChem CID 129279074) has the molecular formula C32H35ClF2N6O5S and a molecular weight of 689.19 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate
PubChem CID129279074
Molecular FormulaC32H35ClF2N6O5S
Molecular Weight689.19 g/mol
Exact Mass688.20
IUPAC Nametert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C32H35ClF2N6O5S/c1-31(2,3)46-30(43)37-19-32(34,35)28(42)38-20-10-9-11-21(16-20)39-29-36-17-25(33)27(40-29)24-18-41(26-15-8-7-14-23(24)26)47(44,45)22-12-5-4-6-13-22/h4-8,12-15,17-18,20-21H,9-11,16,19H2,1-3H3,(H,37,43)(H,38,42)(H,36,39,40)/t20-,21+/m0/s1
InChIKeyAGDNPAYIZAJUPG-LEWJYISDSA-N
XLogP5.99
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.19
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate (CID 129279074) is tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCC(F)(F)C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate?
The InChIKey is AGDNPAYIZAJUPG-LEWJYISDSA-N. The full InChI is InChI=1S/C32H35ClF2N6O5S/c1-31(2,3)46-30(43)37-19-32(34,35)28(42)38-20-10-9-11-21(16-20)39-29-36-17-25(33)27(40-29)24-18-41(26-15-8-7-14-23(24)26)47(44,45)22-12-5-4-6-13-22/h4-8,12-15,17-18,20-21H,9-11,16,19H2,1-3H3,(H,37,43)(H,38,42)(H,36,39,40)/t20-,21+/m0/s1.
What are the key properties of tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate?
tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate has a molecular weight of 689.19 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate is sourced from PubChem (CID 129279074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).