benzyl (3S)-3-[3-bromo-7-[4-(1-fluoroethylsulfonyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C27H27BrFN5O4S — CID 71192944

IUPACbenzyl (3S)-3-[3-bromo-7-[4-(1-fluoroethylsulfonyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(F)S(=O)(=O)c1ccc(Nc2cc([C@H]3CCCN(C(=O)OCc4ccccc4)C3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C27H27BrFN5O4S/c1-18(29)39(36,37)22-11-9-21(10-12-22)31-25-14-24(32-26-23(28)15-30-34(25)26)20-8-5-13-33(16-20)27(35)38-17-19-6-3-2-4-7-19/h2-4,6-7,9-12,14-15,18,20,31H,5,8,13,16-17H2,1H3/t18?,20-/m0/s1
InChIKeyXHRAGHXHUPSOEU-IJHRGXPZSA-N
MW616.51 g/mol
LogP5.84
Rot. Bonds7

About benzyl (3S)-3-[3-bromo-7-[4-(1-fluoroethylsulfonyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

benzyl (3S)-3-[3-bromo-7-[4-(1-fluoroethylsulfonyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 71192944) has the molecular formula C27H27BrFN5O4S and a molecular weight of 616.51 g/mol. Its IUPAC name is benzyl (3S)-3-[3-bromo-7-[4-(1-fluoroethylsulfonyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[3-bromo-7-[4-(1-fluoroethylsulfonyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID71192944
Molecular FormulaC27H27BrFN5O4S
Molecular Weight616.51 g/mol
Exact Mass615.10
IUPAC Namebenzyl (3S)-3-[3-bromo-7-[4-(1-fluoroethylsulfonyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(F)S(=O)(=O)c1ccc(Nc2cc([C@H]3CCCN(C(=O)OCc4ccccc4)C3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C27H27BrFN5O4S/c1-18(29)39(36,37)22-11-9-21(10-12-22)31-25-14-24(32-26-23(28)15-30-34(25)26)20-8-5-13-33(16-20)27(35)38-17-19-6-3-2-4-7-19/h2-4,6-7,9-12,14-15,18,20,31H,5,8,13,16-17H2,1H3/t18?,20-/m0/s1
InChIKeyXHRAGHXHUPSOEU-IJHRGXPZSA-N
XLogP5.84
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.51
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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3-bromo-5-[1-[(3E,5Z)-2-methyl-4-phenylocta-3,5,7-trienyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
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CID 21065949

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[3-bromo-7-[4-(1-fluoroethylsulfonyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[3-bromo-7-[4-(1-fluoroethylsulfonyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 71192944) is benzyl (3S)-3-[3-bromo-7-[4-(1-fluoroethylsulfonyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[3-bromo-7-[4-(1-fluoroethylsulfonyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[3-bromo-7-[4-(1-fluoroethylsulfonyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CC(F)S(=O)(=O)c1ccc(Nc2cc([C@H]3CCCN(C(=O)OCc4ccccc4)C3)nc3c(Br)cnn23)cc1.
What is the InChIKey of benzyl (3S)-3-[3-bromo-7-[4-(1-fluoroethylsulfonyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is XHRAGHXHUPSOEU-IJHRGXPZSA-N. The full InChI is InChI=1S/C27H27BrFN5O4S/c1-18(29)39(36,37)22-11-9-21(10-12-22)31-25-14-24(32-26-23(28)15-30-34(25)26)20-8-5-13-33(16-20)27(35)38-17-19-6-3-2-4-7-19/h2-4,6-7,9-12,14-15,18,20,31H,5,8,13,16-17H2,1H3/t18?,20-/m0/s1.
What are the key properties of benzyl (3S)-3-[3-bromo-7-[4-(1-fluoroethylsulfonyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
benzyl (3S)-3-[3-bromo-7-[4-(1-fluoroethylsulfonyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 616.51 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[3-bromo-7-[4-(1-fluoroethylsulfonyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71192944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).