N-[(2S)-2-(difluoromethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H21F2N5O3 — CID 129284212

IUPACN-[(2S)-2-(difluoromethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@]1(C(F)F)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1
InChIInChI=1S/C21H21F2N5O3/c1-21(20(22)23)11-13-9-15(16(10-17(13)31-21)27-5-7-30-8-6-27)26-19(29)14-12-25-28-4-2-3-24-18(14)28/h2-4,9-10,12,20H,5-8,11H2,1H3,(H,26,29)/t21-/m0/s1
InChIKeyAQHUXXGIFHNCEV-NRFANRHFSA-N
MW429.43 g/mol
LogP2.78
Rot. Bonds4

About N-[(2S)-2-(difluoromethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(2S)-2-(difluoromethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129284212) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is N-[(2S)-2-(difluoromethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(difluoromethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129284212
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC NameN-[(2S)-2-(difluoromethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@]1(C(F)F)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1
InChIInChI=1S/C21H21F2N5O3/c1-21(20(22)23)11-13-9-15(16(10-17(13)31-21)27-5-7-30-8-6-27)26-19(29)14-12-25-28-4-2-3-24-18(14)28/h2-4,9-10,12,20H,5-8,11H2,1H3,(H,26,29)/t21-/m0/s1
InChIKeyAQHUXXGIFHNCEV-NRFANRHFSA-N
XLogP2.78
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(difluoromethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(2S)-2-(difluoromethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129284212) is N-[(2S)-2-(difluoromethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-(difluoromethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(2S)-2-(difluoromethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@]1(C(F)F)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1.
What is the InChIKey of N-[(2S)-2-(difluoromethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is AQHUXXGIFHNCEV-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-21(20(22)23)11-13-9-15(16(10-17(13)31-21)27-5-7-30-8-6-27)26-19(29)14-12-25-28-4-2-3-24-18(14)28/h2-4,9-10,12,20H,5-8,11H2,1H3,(H,26,29)/t21-/m0/s1.
What are the key properties of N-[(2S)-2-(difluoromethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(2S)-2-(difluoromethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 429.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(difluoromethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129284212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).