N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-propyltriazole-4-carboxamide

C37H49FN12O3S — CID 71140674

IUPACN-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-propyltriazole-4-carboxamide
SMILESCCCN(C(=O)c1cnn(/C(=N/CCCN(C)C)NCC)n1)[C@H](CC)CCc1nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c(N)c1S(C)(=O)=O
InChIInChI=1S/C37H49FN12O3S/c1-7-20-48(36(51)32-24-44-50(46-32)37(40-9-3)41-19-12-21-47(4)5)26(8-2)16-18-31-33(54(6,52)53)34(39)49-35(45-31)28(23-43-49)25-15-17-30(42-22-25)27-13-10-11-14-29(27)38/h10-11,13-15,17,22-24,26H,7-9,12,16,18-21,39H2,1-6H3,(H,40,41)/t26-/m1/s1
InChIKeySLXCKDXAEDLAHF-AREMUKBSSA-N
MW760.95 g/mol
LogP4.20
Rot. Bonds16

About N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-propyltriazole-4-carboxamide

N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-propyltriazole-4-carboxamide (PubChem CID 71140674) has the molecular formula C37H49FN12O3S and a molecular weight of 760.95 g/mol. Its IUPAC name is N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-propyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-propyltriazole-4-carboxamide
PubChem CID71140674
Molecular FormulaC37H49FN12O3S
Molecular Weight760.95 g/mol
Exact Mass760.38
IUPAC NameN-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-propyltriazole-4-carboxamide
SMILESCCCN(C(=O)c1cnn(/C(=N/CCCN(C)C)NCC)n1)[C@H](CC)CCc1nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c(N)c1S(C)(=O)=O
InChIInChI=1S/C37H49FN12O3S/c1-7-20-48(36(51)32-24-44-50(46-32)37(40-9-3)41-19-12-21-47(4)5)26(8-2)16-18-31-33(54(6,52)53)34(39)49-35(45-31)28(23-43-49)25-15-17-30(42-22-25)27-13-10-11-14-29(27)38/h10-11,13-15,17,22-24,26H,7-9,12,16,18-21,39H2,1-6H3,(H,40,41)/t26-/m1/s1
InChIKeySLXCKDXAEDLAHF-AREMUKBSSA-N
XLogP4.20
TPSA181.89 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.95
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 68327866
CID 68327866
CID 68328492
CID 68328492
CID 117991137
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CID 67481384
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CID 67481518
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CID 76282083
CID 76282083
CID 90240410
CID 90240410
CID 90241797
CID 90241797

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-propyltriazole-4-carboxamide?
The IUPAC name of N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-propyltriazole-4-carboxamide (CID 71140674) is N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-propyltriazole-4-carboxamide.
What is the SMILES notation for N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-propyltriazole-4-carboxamide?
The canonical SMILES for N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-propyltriazole-4-carboxamide is CCCN(C(=O)c1cnn(/C(=N/CCCN(C)C)NCC)n1)[C@H](CC)CCc1nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c(N)c1S(C)(=O)=O.
What is the InChIKey of N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-propyltriazole-4-carboxamide?
The InChIKey is SLXCKDXAEDLAHF-AREMUKBSSA-N. The full InChI is InChI=1S/C37H49FN12O3S/c1-7-20-48(36(51)32-24-44-50(46-32)37(40-9-3)41-19-12-21-47(4)5)26(8-2)16-18-31-33(54(6,52)53)34(39)49-35(45-31)28(23-43-49)25-15-17-30(42-22-25)27-13-10-11-14-29(27)38/h10-11,13-15,17,22-24,26H,7-9,12,16,18-21,39H2,1-6H3,(H,40,41)/t26-/m1/s1.
What are the key properties of N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-propyltriazole-4-carboxamide?
N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-propyltriazole-4-carboxamide has a molecular weight of 760.95 g/mol, XLogP of 4.20, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-2-[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]-N-propyltriazole-4-carboxamide is sourced from PubChem (CID 71140674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).