(3,5-difluorophenyl)methanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methane

C31H34F3N5O5 — CID 161047604

IUPAC(3,5-difluorophenyl)methanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methane
SMILESC.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2c(F)cnn12.NCc1cc(F)cc(F)c1
InChIInChI=1S/C23H23FN4O5.C7H7F2N.CH4/c1-11-12-7-8-16(14(12)6-5-13(11)22(32)33-23(2,3)4)27-20(29)18-9-17(21(30)31)26-19-15(24)10-25-28(18)19;8-6-1-5(4-10)2-7(9)3-6;/h5-6,9-10,16H,7-8H2,1-4H3,(H,27,29)(H,30,31);1-3H,4,10H2;1H4/t16-;;/m0../s1
InChIKeyUBRYFESGQXIBKL-SQKCAUCHSA-N
MW613.64 g/mol
LogP5.31
Rot. Bonds5

About (3,5-difluorophenyl)methanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methane

(3,5-difluorophenyl)methanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methane (PubChem CID 161047604) has the molecular formula C31H34F3N5O5 and a molecular weight of 613.64 g/mol. Its IUPAC name is (3,5-difluorophenyl)methanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methane.

Molecular Properties

Compound Name(3,5-difluorophenyl)methanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methane
PubChem CID161047604
Molecular FormulaC31H34F3N5O5
Molecular Weight613.64 g/mol
Exact Mass613.25
IUPAC Name(3,5-difluorophenyl)methanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methane
SMILESC.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2c(F)cnn12.NCc1cc(F)cc(F)c1
InChIInChI=1S/C23H23FN4O5.C7H7F2N.CH4/c1-11-12-7-8-16(14(12)6-5-13(11)22(32)33-23(2,3)4)27-20(29)18-9-17(21(30)31)26-19-15(24)10-25-28(18)19;8-6-1-5(4-10)2-7(9)3-6;/h5-6,9-10,16H,7-8H2,1-4H3,(H,27,29)(H,30,31);1-3H,4,10H2;1H4/t16-;;/m0../s1
InChIKeyUBRYFESGQXIBKL-SQKCAUCHSA-N
XLogP5.31
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)methanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methane?
The IUPAC name of (3,5-difluorophenyl)methanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methane (CID 161047604) is (3,5-difluorophenyl)methanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methane.
What is the SMILES notation for (3,5-difluorophenyl)methanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methane?
The canonical SMILES for (3,5-difluorophenyl)methanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methane is C.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2c(F)cnn12.NCc1cc(F)cc(F)c1.
What is the InChIKey of (3,5-difluorophenyl)methanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methane?
The InChIKey is UBRYFESGQXIBKL-SQKCAUCHSA-N. The full InChI is InChI=1S/C23H23FN4O5.C7H7F2N.CH4/c1-11-12-7-8-16(14(12)6-5-13(11)22(32)33-23(2,3)4)27-20(29)18-9-17(21(30)31)26-19-15(24)10-25-28(18)19;8-6-1-5(4-10)2-7(9)3-6;/h5-6,9-10,16H,7-8H2,1-4H3,(H,27,29)(H,30,31);1-3H,4,10H2;1H4/t16-;;/m0../s1.
What are the key properties of (3,5-difluorophenyl)methanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methane?
(3,5-difluorophenyl)methanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methane has a molecular weight of 613.64 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)methanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methane is sourced from PubChem (CID 161047604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).