5-[[(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]-N-methyl-1H-indazole-3-carboxamide

C27H30FN7O3 — CID 71013604

IUPAC5-[[(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]-N-methyl-1H-indazole-3-carboxamide
SMILESCNC(=O)c1n[nH]c2ccc(NC(=O)[C@@H]3CCN(CC(=O)N4C[C@@H]5C[C@H]4CN5c4cccc(F)c4)C3)cc12
InChIInChI=1S/C27H30FN7O3/c1-29-27(38)25-22-10-18(5-6-23(22)31-32-25)30-26(37)16-7-8-33(12-16)15-24(36)35-14-20-11-21(35)13-34(20)19-4-2-3-17(28)9-19/h2-6,9-10,16,20-21H,7-8,11-15H2,1H3,(H,29,38)(H,30,37)(H,31,32)/t16-,20+,21+/m1/s1
InChIKeyWBMAQZMJIPMQFJ-CZAAIQMYSA-N
MW519.58 g/mol
LogP1.81
Rot. Bonds6

About 5-[[(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]-N-methyl-1H-indazole-3-carboxamide

5-[[(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]-N-methyl-1H-indazole-3-carboxamide (PubChem CID 71013604) has the molecular formula C27H30FN7O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is 5-[[(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]-N-methyl-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[[(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]-N-methyl-1H-indazole-3-carboxamide
PubChem CID71013604
Molecular FormulaC27H30FN7O3
Molecular Weight519.58 g/mol
Exact Mass519.24
IUPAC Name5-[[(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]-N-methyl-1H-indazole-3-carboxamide
SMILESCNC(=O)c1n[nH]c2ccc(NC(=O)[C@@H]3CCN(CC(=O)N4C[C@@H]5C[C@H]4CN5c4cccc(F)c4)C3)cc12
InChIInChI=1S/C27H30FN7O3/c1-29-27(38)25-22-10-18(5-6-23(22)31-32-25)30-26(37)16-7-8-33(12-16)15-24(36)35-14-20-11-21(35)13-34(20)19-4-2-3-17(28)9-19/h2-6,9-10,16,20-21H,7-8,11-15H2,1H3,(H,29,38)(H,30,37)(H,31,32)/t16-,20+,21+/m1/s1
InChIKeyWBMAQZMJIPMQFJ-CZAAIQMYSA-N
XLogP1.81
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]-N-methyl-1H-indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]-N-methyl-1H-indazole-3-carboxamide?
The IUPAC name of 5-[[(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]-N-methyl-1H-indazole-3-carboxamide (CID 71013604) is 5-[[(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]-N-methyl-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[[(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]-N-methyl-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[[(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]-N-methyl-1H-indazole-3-carboxamide is CNC(=O)c1n[nH]c2ccc(NC(=O)[C@@H]3CCN(CC(=O)N4C[C@@H]5C[C@H]4CN5c4cccc(F)c4)C3)cc12.
What is the InChIKey of 5-[[(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]-N-methyl-1H-indazole-3-carboxamide?
The InChIKey is WBMAQZMJIPMQFJ-CZAAIQMYSA-N. The full InChI is InChI=1S/C27H30FN7O3/c1-29-27(38)25-22-10-18(5-6-23(22)31-32-25)30-26(37)16-7-8-33(12-16)15-24(36)35-14-20-11-21(35)13-34(20)19-4-2-3-17(28)9-19/h2-6,9-10,16,20-21H,7-8,11-15H2,1H3,(H,29,38)(H,30,37)(H,31,32)/t16-,20+,21+/m1/s1.
What are the key properties of 5-[[(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]-N-methyl-1H-indazole-3-carboxamide?
5-[[(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]-N-methyl-1H-indazole-3-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]-N-methyl-1H-indazole-3-carboxamide is sourced from PubChem (CID 71013604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).