7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C31H29FN6O5 — CID 59461333

IUPAC7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCCN1C(=O)COc2ccc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5c4ccc(C(C)=O)c5C)n4ncc(F)c4n3)cc21
InChIInChI=1S/C31H29FN6O5/c1-4-37-25-11-18(5-10-27(25)43-15-28(37)40)13-33-30(41)24-12-26(38-29(35-24)22(32)14-34-38)31(42)36-23-9-8-20-16(2)19(17(3)39)6-7-21(20)23/h5-7,10-12,14,23H,4,8-9,13,15H2,1-3H3,(H,33,41)(H,36,42)/t23-/m0/s1
InChIKeyALJALTDPFCWOPN-QHCPKHFHSA-N
MW584.61 g/mol
LogP3.47
Rot. Bonds7

About 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461333) has the molecular formula C31H29FN6O5 and a molecular weight of 584.61 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461333
Molecular FormulaC31H29FN6O5
Molecular Weight584.61 g/mol
Exact Mass584.22
IUPAC Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCCN1C(=O)COc2ccc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5c4ccc(C(C)=O)c5C)n4ncc(F)c4n3)cc21
InChIInChI=1S/C31H29FN6O5/c1-4-37-25-11-18(5-10-27(25)43-15-28(37)40)13-33-30(41)24-12-26(38-29(35-24)22(32)14-34-38)31(42)36-23-9-8-20-16(2)19(17(3)39)6-7-21(20)23/h5-7,10-12,14,23H,4,8-9,13,15H2,1-3H3,(H,33,41)(H,36,42)/t23-/m0/s1
InChIKeyALJALTDPFCWOPN-QHCPKHFHSA-N
XLogP3.47
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.61
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461333) is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CCN1C(=O)COc2ccc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5c4ccc(C(C)=O)c5C)n4ncc(F)c4n3)cc21.
What is the InChIKey of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is ALJALTDPFCWOPN-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H29FN6O5/c1-4-37-25-11-18(5-10-27(25)43-15-28(37)40)13-33-30(41)24-12-26(38-29(35-24)22(32)14-34-38)31(42)36-23-9-8-20-16(2)19(17(3)39)6-7-21(20)23/h5-7,10-12,14,23H,4,8-9,13,15H2,1-3H3,(H,33,41)(H,36,42)/t23-/m0/s1.
What are the key properties of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 584.61 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).