N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-[3-[(2R)-1-[3-(dimethylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-2,5-difluorophenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide

C39H38ClF3N12O3 — CID 129103666

IUPACN-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-[3-[(2R)-1-[3-(dimethylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-2,5-difluorophenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide
SMILESCN(C)C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)cc(-c4cc(N5CCC[C@@H]5c5cc(F)ccc5Cl)nc5c(NC(=O)N6CC(O)C6)cnn45)c3F)nc12
InChIInChI=1S/C39H38ClF3N12O3/c1-50(2)38(57)46-28-17-44-54-12-9-33(48-36(28)54)52-10-4-6-31(52)25-14-22(42)15-26(35(25)43)32-16-34(53-11-3-5-30(53)24-13-21(41)7-8-27(24)40)49-37-29(18-45-55(32)37)47-39(58)51-19-23(56)20-51/h7-9,12-18,23,30-31,56H,3-6,10-11,19-20H2,1-2H3,(H,46,57)(H,47,58)/t30-,31-/m1/s1
InChIKeyRLBDDRSECJVUFH-FIRIVFDPSA-N
MW815.26 g/mol
LogP6.49
Rot. Bonds7

About N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-[3-[(2R)-1-[3-(dimethylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-2,5-difluorophenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide

N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-[3-[(2R)-1-[3-(dimethylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-2,5-difluorophenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide (PubChem CID 129103666) has the molecular formula C39H38ClF3N12O3 and a molecular weight of 815.26 g/mol. Its IUPAC name is N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-[3-[(2R)-1-[3-(dimethylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-2,5-difluorophenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-[3-[(2R)-1-[3-(dimethylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-2,5-difluorophenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide
PubChem CID129103666
Molecular FormulaC39H38ClF3N12O3
Molecular Weight815.26 g/mol
Exact Mass814.28
IUPAC NameN-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-[3-[(2R)-1-[3-(dimethylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-2,5-difluorophenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide
SMILESCN(C)C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)cc(-c4cc(N5CCC[C@@H]5c5cc(F)ccc5Cl)nc5c(NC(=O)N6CC(O)C6)cnn45)c3F)nc12
InChIInChI=1S/C39H38ClF3N12O3/c1-50(2)38(57)46-28-17-44-54-12-9-33(48-36(28)54)52-10-4-6-31(52)25-14-22(42)15-26(35(25)43)32-16-34(53-11-3-5-30(53)24-13-21(41)7-8-27(24)40)49-37-29(18-45-55(32)37)47-39(58)51-19-23(56)20-51/h7-9,12-18,23,30-31,56H,3-6,10-11,19-20H2,1-2H3,(H,46,57)(H,47,58)/t30-,31-/m1/s1
InChIKeyRLBDDRSECJVUFH-FIRIVFDPSA-N
XLogP6.49
TPSA151.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.26
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-[3-[(2R)-1-[3-(dimethylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-2,5-difluorophenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide?
The IUPAC name of N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-[3-[(2R)-1-[3-(dimethylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-2,5-difluorophenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide (CID 129103666) is N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-[3-[(2R)-1-[3-(dimethylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-2,5-difluorophenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide.
What is the SMILES notation for N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-[3-[(2R)-1-[3-(dimethylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-2,5-difluorophenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide?
The canonical SMILES for N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-[3-[(2R)-1-[3-(dimethylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-2,5-difluorophenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide is CN(C)C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)cc(-c4cc(N5CCC[C@@H]5c5cc(F)ccc5Cl)nc5c(NC(=O)N6CC(O)C6)cnn45)c3F)nc12.
What is the InChIKey of N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-[3-[(2R)-1-[3-(dimethylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-2,5-difluorophenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide?
The InChIKey is RLBDDRSECJVUFH-FIRIVFDPSA-N. The full InChI is InChI=1S/C39H38ClF3N12O3/c1-50(2)38(57)46-28-17-44-54-12-9-33(48-36(28)54)52-10-4-6-31(52)25-14-22(42)15-26(35(25)43)32-16-34(53-11-3-5-30(53)24-13-21(41)7-8-27(24)40)49-37-29(18-45-55(32)37)47-39(58)51-19-23(56)20-51/h7-9,12-18,23,30-31,56H,3-6,10-11,19-20H2,1-2H3,(H,46,57)(H,47,58)/t30-,31-/m1/s1.
What are the key properties of N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-[3-[(2R)-1-[3-(dimethylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-2,5-difluorophenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide?
N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-[3-[(2R)-1-[3-(dimethylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-2,5-difluorophenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide has a molecular weight of 815.26 g/mol, XLogP of 6.49, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-[3-[(2R)-1-[3-(dimethylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-2,5-difluorophenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide is sourced from PubChem (CID 129103666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).