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

C27H26ClFN4O3 — CID 153468094

IUPAC3-(2-chloro-6-fluoro-3-methoxyphenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(F)c(-c2c(C)nn3c(C(C)C)c(C(=O)N[C@H]4CCOc5ccccc54)cnc23)c1Cl
InChIInChI=1S/C27H26ClFN4O3/c1-14(2)25-17(27(34)31-19-11-12-36-20-8-6-5-7-16(19)20)13-30-26-22(15(3)32-33(25)26)23-18(29)9-10-21(35-4)24(23)28/h5-10,13-14,19H,11-12H2,1-4H3,(H,31,34)/t19-/m0/s1
InChIKeySTCSVZZVYCIJJR-IBGZPJMESA-N
MW508.98 g/mol
LogP5.88
Rot. Bonds5

About 3-(2-chloro-6-fluoro-3-methoxyphenyl)-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-fluoro-3-methoxyphenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 153468094) has the molecular formula C27H26ClFN4O3 and a molecular weight of 508.98 g/mol. Its IUPAC name is 3-(2-chloro-6-fluoro-3-methoxyphenyl)-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-fluoro-3-methoxyphenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID153468094
Molecular FormulaC27H26ClFN4O3
Molecular Weight508.98 g/mol
Exact Mass508.17
IUPAC Name3-(2-chloro-6-fluoro-3-methoxyphenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(F)c(-c2c(C)nn3c(C(C)C)c(C(=O)N[C@H]4CCOc5ccccc54)cnc23)c1Cl
InChIInChI=1S/C27H26ClFN4O3/c1-14(2)25-17(27(34)31-19-11-12-36-20-8-6-5-7-16(19)20)13-30-26-22(15(3)32-33(25)26)23-18(29)9-10-21(35-4)24(23)28/h5-10,13-14,19H,11-12H2,1-4H3,(H,31,34)/t19-/m0/s1
InChIKeySTCSVZZVYCIJJR-IBGZPJMESA-N
XLogP5.88
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.98
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluoro-3-methoxyphenyl)-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-fluoro-3-methoxyphenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 153468094) is 3-(2-chloro-6-fluoro-3-methoxyphenyl)-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-fluoro-3-methoxyphenyl)-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-fluoro-3-methoxyphenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(F)c(-c2c(C)nn3c(C(C)C)c(C(=O)N[C@H]4CCOc5ccccc54)cnc23)c1Cl.
What is the InChIKey of 3-(2-chloro-6-fluoro-3-methoxyphenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is STCSVZZVYCIJJR-IBGZPJMESA-N. The full InChI is InChI=1S/C27H26ClFN4O3/c1-14(2)25-17(27(34)31-19-11-12-36-20-8-6-5-7-16(19)20)13-30-26-22(15(3)32-33(25)26)23-18(29)9-10-21(35-4)24(23)28/h5-10,13-14,19H,11-12H2,1-4H3,(H,31,34)/t19-/m0/s1.
What are the key properties of 3-(2-chloro-6-fluoro-3-methoxyphenyl)-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-fluoro-3-methoxyphenyl)-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 508.98 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluoro-3-methoxyphenyl)-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 153468094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).