7-butan-2-yl-3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

C27H26ClFN4O2 — CID 153468093

IUPAC7-butan-2-yl-3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCC(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)cnc2c(-c3c(F)cccc3Cl)c(C)nn12
InChIInChI=1S/C27H26ClFN4O2/c1-4-15(2)25-18(27(34)31-21-12-13-35-22-11-6-5-8-17(21)22)14-30-26-23(16(3)32-33(25)26)24-19(28)9-7-10-20(24)29/h5-11,14-15,21H,4,12-13H2,1-3H3,(H,31,34)/t15?,21-/m0/s1
InChIKeyFUEULBCDQAPPDI-FXMQYSIJSA-N
MW492.98 g/mol
LogP6.26
Rot. Bonds5

About 7-butan-2-yl-3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

7-butan-2-yl-3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 153468093) has the molecular formula C27H26ClFN4O2 and a molecular weight of 492.98 g/mol. Its IUPAC name is 7-butan-2-yl-3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-butan-2-yl-3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID153468093
Molecular FormulaC27H26ClFN4O2
Molecular Weight492.98 g/mol
Exact Mass492.17
IUPAC Name7-butan-2-yl-3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCC(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)cnc2c(-c3c(F)cccc3Cl)c(C)nn12
InChIInChI=1S/C27H26ClFN4O2/c1-4-15(2)25-18(27(34)31-21-12-13-35-22-11-6-5-8-17(21)22)14-30-26-23(16(3)32-33(25)26)24-19(28)9-7-10-20(24)29/h5-11,14-15,21H,4,12-13H2,1-3H3,(H,31,34)/t15?,21-/m0/s1
InChIKeyFUEULBCDQAPPDI-FXMQYSIJSA-N
XLogP6.26
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-butan-2-yl-3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 153468093) is 7-butan-2-yl-3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-butan-2-yl-3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-butan-2-yl-3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide is CCC(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)cnc2c(-c3c(F)cccc3Cl)c(C)nn12.
What is the InChIKey of 7-butan-2-yl-3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is FUEULBCDQAPPDI-FXMQYSIJSA-N. The full InChI is InChI=1S/C27H26ClFN4O2/c1-4-15(2)25-18(27(34)31-21-12-13-35-22-11-6-5-8-17(21)22)14-30-26-23(16(3)32-33(25)26)24-19(28)9-7-10-20(24)29/h5-11,14-15,21H,4,12-13H2,1-3H3,(H,31,34)/t15?,21-/m0/s1.
What are the key properties of 7-butan-2-yl-3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
7-butan-2-yl-3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 492.98 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 153468093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).