N-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyliodanuidyl]formamide

C50H58Cl2IN14O8S2- — CID 155742996

IUPACN-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyliodanuidyl]formamide
SMILESCc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(NC(=O)[I-]C(=O)NC2CCN(c3nc4cc(C5CCCCN5C(=O)c5cc(Cl)ccc5NS(C)(=O)=O)nn4cc3C)C2)C1
InChIInChI=1S/C50H58Cl2IN14O8S2/c1-29-25-66-43(23-39(58-66)41-9-5-7-17-64(41)47(68)35-21-31(51)11-13-37(35)60-76(3,72)73)56-45(29)62-19-15-33(27-62)54-49(70)53-50(71)55-34-16-20-63(28-34)46-30(2)26-67-44(57-46)24-40(59-67)42-10-6-8-18-65(42)48(69)36-22-32(52)12-14-38(36)61-77(4,74)75/h11-14,21-26,33-34,41-42,60-61H,5-10,15-20,27-28H2,1-4H3,(H,54,70)(H,55,71)/q-1
InChIKeyJKNAOMIOFTTWPP-UHFFFAOYSA-N
MW1245.05 g/mol
LogP3.54
Rot. Bonds14

About N-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyliodanuidyl]formamide

N-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyliodanuidyl]formamide (PubChem CID 155742996) has the molecular formula C50H58Cl2IN14O8S2- and a molecular weight of 1245.05 g/mol. Its IUPAC name is N-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyliodanuidyl]formamide.

Molecular Properties

Compound NameN-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyliodanuidyl]formamide
PubChem CID155742996
Molecular FormulaC50H58Cl2IN14O8S2-
Molecular Weight1245.05 g/mol
Exact Mass1243.24
IUPAC NameN-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyliodanuidyl]formamide
SMILESCc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(NC(=O)[I-]C(=O)NC2CCN(c3nc4cc(C5CCCCN5C(=O)c5cc(Cl)ccc5NS(C)(=O)=O)nn4cc3C)C2)C1
InChIInChI=1S/C50H58Cl2IN14O8S2/c1-29-25-66-43(23-39(58-66)41-9-5-7-17-64(41)47(68)35-21-31(51)11-13-37(35)60-76(3,72)73)56-45(29)62-19-15-33(27-62)54-49(70)53-50(71)55-34-16-20-63(28-34)46-30(2)26-67-44(57-46)24-40(59-67)42-10-6-8-18-65(42)48(69)36-22-32(52)12-14-38(36)61-77(4,74)75/h11-14,21-26,33-34,41-42,60-61H,5-10,15-20,27-28H2,1-4H3,(H,54,70)(H,55,71)/q-1
InChIKeyJKNAOMIOFTTWPP-UHFFFAOYSA-N
XLogP3.54
TPSA258.02 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001245.05
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyliodanuidyl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyliodanuidyl]formamide?
The IUPAC name of N-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyliodanuidyl]formamide (CID 155742996) is N-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyliodanuidyl]formamide.
What is the SMILES notation for N-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyliodanuidyl]formamide?
The canonical SMILES for N-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyliodanuidyl]formamide is Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(NC(=O)[I-]C(=O)NC2CCN(c3nc4cc(C5CCCCN5C(=O)c5cc(Cl)ccc5NS(C)(=O)=O)nn4cc3C)C2)C1.
What is the InChIKey of N-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyliodanuidyl]formamide?
The InChIKey is JKNAOMIOFTTWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58Cl2IN14O8S2/c1-29-25-66-43(23-39(58-66)41-9-5-7-17-64(41)47(68)35-21-31(51)11-13-37(35)60-76(3,72)73)56-45(29)62-19-15-33(27-62)54-49(70)53-50(71)55-34-16-20-63(28-34)46-30(2)26-67-44(57-46)24-40(59-67)42-10-6-8-18-65(42)48(69)36-22-32(52)12-14-38(36)61-77(4,74)75/h11-14,21-26,33-34,41-42,60-61H,5-10,15-20,27-28H2,1-4H3,(H,54,70)(H,55,71)/q-1.
What are the key properties of N-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyliodanuidyl]formamide?
N-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyliodanuidyl]formamide has a molecular weight of 1245.05 g/mol, XLogP of 3.54, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyliodanuidyl]formamide is sourced from PubChem (CID 155742996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).