3-(2-chloro-3-fluorophenyl)-N-[(1S)-3-[2,4-dichloro-3-[6-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide

C52H46Cl3FN8O3 — CID 155141086

IUPAC3-(2-chloro-3-fluorophenyl)-N-[(1S)-3-[2,4-dichloro-3-[6-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nn2c(C(C)C)c(C(=O)N[C@H]3CC(c4ccc(Cl)c(-c5c(C)nn6c(C(C)C)c(C(=O)N[C@H]7CCOc8ccccc87)cnc56)c4Cl)c4ccccc43)cnc2c1-c1cccc(F)c1Cl
InChIInChI=1S/C52H46Cl3FN8O3/c1-25(2)47-36(23-57-49-42(27(5)61-63(47)49)33-15-11-16-38(56)45(33)54)52(66)60-40-22-34(29-12-7-8-13-30(29)40)31-18-19-37(53)44(46(31)55)43-28(6)62-64-48(26(3)4)35(24-58-50(43)64)51(65)59-39-20-21-67-41-17-10-9-14-32(39)41/h7-19,23-26,34,39-40H,20-22H2,1-6H3,(H,59,65)(H,60,66)/t34?,39-,40-/m0/s1
InChIKeyYRZFGEADNZXHEM-QGDWKMCWSA-N
MW956.35 g/mol
LogP12.33
Rot. Bonds9

About 3-(2-chloro-3-fluorophenyl)-N-[(1S)-3-[2,4-dichloro-3-[6-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide

3-(2-chloro-3-fluorophenyl)-N-[(1S)-3-[2,4-dichloro-3-[6-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155141086) has the molecular formula C52H46Cl3FN8O3 and a molecular weight of 956.35 g/mol. Its IUPAC name is 3-(2-chloro-3-fluorophenyl)-N-[(1S)-3-[2,4-dichloro-3-[6-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-3-fluorophenyl)-N-[(1S)-3-[2,4-dichloro-3-[6-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID155141086
Molecular FormulaC52H46Cl3FN8O3
Molecular Weight956.35 g/mol
Exact Mass954.27
IUPAC Name3-(2-chloro-3-fluorophenyl)-N-[(1S)-3-[2,4-dichloro-3-[6-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nn2c(C(C)C)c(C(=O)N[C@H]3CC(c4ccc(Cl)c(-c5c(C)nn6c(C(C)C)c(C(=O)N[C@H]7CCOc8ccccc87)cnc56)c4Cl)c4ccccc43)cnc2c1-c1cccc(F)c1Cl
InChIInChI=1S/C52H46Cl3FN8O3/c1-25(2)47-36(23-57-49-42(27(5)61-63(47)49)33-15-11-16-38(56)45(33)54)52(66)60-40-22-34(29-12-7-8-13-30(29)40)31-18-19-37(53)44(46(31)55)43-28(6)62-64-48(26(3)4)35(24-58-50(43)64)51(65)59-39-20-21-67-41-17-10-9-14-32(39)41/h7-19,23-26,34,39-40H,20-22H2,1-6H3,(H,59,65)(H,60,66)/t34?,39-,40-/m0/s1
InChIKeyYRZFGEADNZXHEM-QGDWKMCWSA-N
XLogP12.33
TPSA127.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.35
LogP ≤ 512.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(2-chloro-3-fluorophenyl)-N-[(1S)-3-[2,4-dichloro-3-[6-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-fluorophenyl)-N-[(1S)-3-[2,4-dichloro-3-[6-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 3-(2-chloro-3-fluorophenyl)-N-[(1S)-3-[2,4-dichloro-3-[6-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155141086) is 3-(2-chloro-3-fluorophenyl)-N-[(1S)-3-[2,4-dichloro-3-[6-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-(2-chloro-3-fluorophenyl)-N-[(1S)-3-[2,4-dichloro-3-[6-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 3-(2-chloro-3-fluorophenyl)-N-[(1S)-3-[2,4-dichloro-3-[6-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1nn2c(C(C)C)c(C(=O)N[C@H]3CC(c4ccc(Cl)c(-c5c(C)nn6c(C(C)C)c(C(=O)N[C@H]7CCOc8ccccc87)cnc56)c4Cl)c4ccccc43)cnc2c1-c1cccc(F)c1Cl.
What is the InChIKey of 3-(2-chloro-3-fluorophenyl)-N-[(1S)-3-[2,4-dichloro-3-[6-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is YRZFGEADNZXHEM-QGDWKMCWSA-N. The full InChI is InChI=1S/C52H46Cl3FN8O3/c1-25(2)47-36(23-57-49-42(27(5)61-63(47)49)33-15-11-16-38(56)45(33)54)52(66)60-40-22-34(29-12-7-8-13-30(29)40)31-18-19-37(53)44(46(31)55)43-28(6)62-64-48(26(3)4)35(24-58-50(43)64)51(65)59-39-20-21-67-41-17-10-9-14-32(39)41/h7-19,23-26,34,39-40H,20-22H2,1-6H3,(H,59,65)(H,60,66)/t34?,39-,40-/m0/s1.
What are the key properties of 3-(2-chloro-3-fluorophenyl)-N-[(1S)-3-[2,4-dichloro-3-[6-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
3-(2-chloro-3-fluorophenyl)-N-[(1S)-3-[2,4-dichloro-3-[6-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 956.35 g/mol, XLogP of 12.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-fluorophenyl)-N-[(1S)-3-[2,4-dichloro-3-[6-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 155141086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).