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

C26H24ClFN4O2 — CID 153468095

IUPAC3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nn2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)cnc2c1-c1c(F)cccc1Cl
InChIInChI=1S/C26H24ClFN4O2/c1-14(2)24-17(26(33)30-20-11-12-34-21-10-5-4-7-16(20)21)13-29-25-22(15(3)31-32(24)25)23-18(27)8-6-9-19(23)28/h4-10,13-14,20H,11-12H2,1-3H3,(H,30,33)/t20-/m0/s1
InChIKeyVJYBBGYCOPAVKP-FQEVSTJZSA-N
MW478.96 g/mol
LogP5.87
Rot. Bonds4

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

3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 153468095) has the molecular formula C26H24ClFN4O2 and a molecular weight of 478.96 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID153468095
Molecular FormulaC26H24ClFN4O2
Molecular Weight478.96 g/mol
Exact Mass478.16
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nn2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)cnc2c1-c1c(F)cccc1Cl
InChIInChI=1S/C26H24ClFN4O2/c1-14(2)24-17(26(33)30-20-11-12-34-21-10-5-4-7-16(20)21)13-29-25-22(15(3)31-32(24)25)23-18(27)8-6-9-19(23)28/h4-10,13-14,20H,11-12H2,1-3H3,(H,30,33)/t20-/m0/s1
InChIKeyVJYBBGYCOPAVKP-FQEVSTJZSA-N
XLogP5.87
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-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-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 153468095) is 3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1nn2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)cnc2c1-c1c(F)cccc1Cl.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is VJYBBGYCOPAVKP-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H24ClFN4O2/c1-14(2)24-17(26(33)30-20-11-12-34-21-10-5-4-7-16(20)21)13-29-25-22(15(3)31-32(24)25)23-18(27)8-6-9-19(23)28/h4-10,13-14,20H,11-12H2,1-3H3,(H,30,33)/t20-/m0/s1.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 478.96 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 153468095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).