N-[5-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H17F2N7O3 — CID 135200195

IUPACN-[5-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H]1CNc2cc(OC(F)F)c(-c3[nH]ncc3NC(=O)c3cnn4cccnc34)cc2O1
InChIInChI=1S/C20H17F2N7O3/c1-10-7-24-13-6-15(32-20(21)22)11(5-16(13)31-10)17-14(9-25-28-17)27-19(30)12-8-26-29-4-2-3-23-18(12)29/h2-6,8-10,20,24H,7H2,1H3,(H,25,28)(H,27,30)/t10-/m0/s1
InChIKeyBUZSFJIGYXECAN-JTQLQIEISA-N
MW441.40 g/mol
LogP3.17
Rot. Bonds5

About N-[5-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[5-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135200195) has the molecular formula C20H17F2N7O3 and a molecular weight of 441.40 g/mol. Its IUPAC name is N-[5-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135200195
Molecular FormulaC20H17F2N7O3
Molecular Weight441.40 g/mol
Exact Mass441.14
IUPAC NameN-[5-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H]1CNc2cc(OC(F)F)c(-c3[nH]ncc3NC(=O)c3cnn4cccnc34)cc2O1
InChIInChI=1S/C20H17F2N7O3/c1-10-7-24-13-6-15(32-20(21)22)11(5-16(13)31-10)17-14(9-25-28-17)27-19(30)12-8-26-29-4-2-3-23-18(12)29/h2-6,8-10,20,24H,7H2,1H3,(H,25,28)(H,27,30)/t10-/m0/s1
InChIKeyBUZSFJIGYXECAN-JTQLQIEISA-N
XLogP3.17
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[5-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135200195) is N-[5-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[5-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[5-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H]1CNc2cc(OC(F)F)c(-c3[nH]ncc3NC(=O)c3cnn4cccnc34)cc2O1.
What is the InChIKey of N-[5-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BUZSFJIGYXECAN-JTQLQIEISA-N. The full InChI is InChI=1S/C20H17F2N7O3/c1-10-7-24-13-6-15(32-20(21)22)11(5-16(13)31-10)17-14(9-25-28-17)27-19(30)12-8-26-29-4-2-3-23-18(12)29/h2-6,8-10,20,24H,7H2,1H3,(H,25,28)(H,27,30)/t10-/m0/s1.
What are the key properties of N-[5-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[5-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 441.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135200195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).