[(2R)-2-(aminomethyl)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate

C27H31ClF3N7O5S — CID 130205189

IUPAC[(2R)-2-(aminomethyl)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(OC(=O)C(F)(F)F)[C@H]1CN
InChIInChI=1S/C27H31ClF3N7O5S/c1-15-14-38-23(33-24(15)36-10-8-22(21(36)13-32)43-26(40)27(29,30)31)12-19(34-38)20-5-3-4-9-37(20)25(39)17-11-16(28)6-7-18(17)35-44(2,41)42/h6-7,11-12,14,20-22,35H,3-5,8-10,13,32H2,1-2H3/t20-,21+,22?/m0/s1
InChIKeyLFGJSNVFGDXHNP-UGGDCYSXSA-N
MW658.10 g/mol
LogP3.44
Rot. Bonds7

About [(2R)-2-(aminomethyl)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate

[(2R)-2-(aminomethyl)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 130205189) has the molecular formula C27H31ClF3N7O5S and a molecular weight of 658.10 g/mol. Its IUPAC name is [(2R)-2-(aminomethyl)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R)-2-(aminomethyl)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID130205189
Molecular FormulaC27H31ClF3N7O5S
Molecular Weight658.10 g/mol
Exact Mass657.17
IUPAC Name[(2R)-2-(aminomethyl)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(OC(=O)C(F)(F)F)[C@H]1CN
InChIInChI=1S/C27H31ClF3N7O5S/c1-15-14-38-23(33-24(15)36-10-8-22(21(36)13-32)43-26(40)27(29,30)31)12-19(34-38)20-5-3-4-9-37(20)25(39)17-11-16(28)6-7-18(17)35-44(2,41)42/h6-7,11-12,14,20-22,35H,3-5,8-10,13,32H2,1-2H3/t20-,21+,22?/m0/s1
InChIKeyLFGJSNVFGDXHNP-UGGDCYSXSA-N
XLogP3.44
TPSA152.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.10
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(aminomethyl)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R)-2-(aminomethyl)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 130205189) is [(2R)-2-(aminomethyl)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R)-2-(aminomethyl)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R)-2-(aminomethyl)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(OC(=O)C(F)(F)F)[C@H]1CN.
What is the InChIKey of [(2R)-2-(aminomethyl)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is LFGJSNVFGDXHNP-UGGDCYSXSA-N. The full InChI is InChI=1S/C27H31ClF3N7O5S/c1-15-14-38-23(33-24(15)36-10-8-22(21(36)13-32)43-26(40)27(29,30)31)12-19(34-38)20-5-3-4-9-37(20)25(39)17-11-16(28)6-7-18(17)35-44(2,41)42/h6-7,11-12,14,20-22,35H,3-5,8-10,13,32H2,1-2H3/t20-,21+,22?/m0/s1.
What are the key properties of [(2R)-2-(aminomethyl)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
[(2R)-2-(aminomethyl)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 658.10 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(aminomethyl)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 130205189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).